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Methyl 2-[4-(bromomethyl)phenyl]benzoate

PubChem CID
11012181
Structure
Methyl 2-[4-(bromomethyl)phenyl]benzoate_small.png
Methyl 2-[4-(bromomethyl)phenyl]benzoate_3D_Structure.png
Molecular Formula
Synonyms
  • 114772-38-2
  • Methyl 2-[4-(bromomethyl)phenyl]benzoate
  • Methyl 4'-bromomethyl biphenyl-2-carboxylate
  • Methyl 4'-(Bromomethyl)biphenyl-2-carboxylate
  • METHYL 4'-(BROMOMETHYL)-[1,1'-BIPHENYL]-2-CARBOXYLATE
Molecular Weight
305.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl 2-[4-(bromomethyl)phenyl]benzoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[4-(bromomethyl)phenyl]benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RMXGTMRDXKUUDJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CBr
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H13BrO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
305.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
304.00989 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
304.00989 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
272
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.2 IR Spectra

4.2.1 ATR-IR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
M1806
Lot Number
GUPUF-DI
Copyright
Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
Pictograms displayed are for 85.7% (6 of 7) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

H315 (28.6%): Causes skin irritation [Warning Skin corrosion/irritation]

H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (28.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

H413 (28.6%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 7 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 6 notifications provided by 6 of 7 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Acute Tox. 4 (28.6%)

Skin Irrit. 2 (28.6%)

Skin Sens. 1 (28.6%)

Eye Irrit. 2A (42.9%)

STOT SE 3 (28.6%)

Aquatic Chronic 4 (28.6%)

7.2 Regulatory Information

REACH Registered Substance

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Thieme References

8.4 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 NORMAN Suspect List Exchange Classification

10.4 EPA DSSTox Classification

10.5 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Methyl 4′-(bromomethyl)biphenyl-2-carboxylate
    https://commonchemistry.cas.org/detail?cas_rn=114772-38-2
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Methyl 4'-(bromomethyl)[1,1'-biphenyl]-2-carboxylate
    https://comptox.epa.gov/dashboard/DTXSID70921490
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    methyl 4'-(bromomethyl)biphenyl-2-carboxylate
    https://chem.echa.europa.eu/100.126.216
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. NMRShiftDB
  7. SpectraBase
    Methyl 2-[4-(bromomethyl)phenyl]benzoate
    https://spectrabase.com/spectrum/KzrSfpsgTdV
  8. Springer Nature
  9. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  10. Wikidata
    Methyl 4'-bromomethyl biphenyl-2-carboxylate
    https://www.wikidata.org/wiki/Q72488681
  11. PubChem
  12. GHS Classification (UNECE)
  13. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  14. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  15. PATENTSCOPE (WIPO)
CONTENTS