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4-Fluoro-2-nitrobenzyl bromide

PubChem CID
12761379
Structure
4-Fluoro-2-nitrobenzyl bromide_small.png
4-Fluoro-2-nitrobenzyl bromide_3D_Structure.png
Molecular Formula
Synonyms
  • 4-FLUORO-2-NITROBENZYL BROMIDE
  • 76437-44-0
  • 1-(Bromomethyl)-4-fluoro-2-nitrobenzene
  • 2-Nitro-4-fluorobenzyl bromide
  • 4-FLUORO-2-NITROBENZYLBROMIDE
Molecular Weight
234.02 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Fluoro-2-nitrobenzyl bromide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(bromomethyl)-4-fluoro-2-nitrobenzene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H5BrFNO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NBRNHHKYVFAXCZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC(=C(C=C1F)[N+](=O)[O-])CBr
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C7H5BrFNO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

76437-44-0

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 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
234.02 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
232.94877 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
232.94877 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
45.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
173
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2010.01.29)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statement Codes

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, 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 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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.

6.1.2 Hazard Classes and Categories

Acute Tox. 4 (97.6%)

Skin Corr. 1B (100%)

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 UN GHS Classification

8.2 EPA DSSTox Classification

8.3 PFAS and Fluorinated Organic Compounds in PubChem

8.4 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. EPA DSSTox
    1-(Bromomethyl)-4-fluoro-2-nitrobenzene
    https://comptox.epa.gov/dashboard/DTXSID10509231
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. 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
  3. Wikidata
    2-Bromomethyl-5-fluoronitrobenzene
    https://www.wikidata.org/wiki/Q72447104
  4. PubChem
  5. GHS Classification (UNECE)
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. PATENTSCOPE (WIPO)
CONTENTS