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4-Bromo-3-(trifluoromethyl)benzonitrile

PubChem CID
10800647
Structure
4-Bromo-3-(trifluoromethyl)benzonitrile_small.png
4-Bromo-3-(trifluoromethyl)benzonitrile_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Bromo-3-(trifluoromethyl)benzonitrile
  • 1735-53-1
  • 3-Trifluoromethyl-4-bromobenzonitrile
  • Benzonitrile, 4-bromo-3-(trifluoromethyl)-
  • 3-Trifluoromethyl-4-bromo benzonitrile
Molecular Weight
250.01 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-26
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Bromo-3-(trifluoromethyl)benzonitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3-(trifluoromethyl)benzonitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C8H3BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KSXUIQQDHHFSRN-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC(=C(C=C1C#N)C(F)(F)F)Br
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C8H3BrF3N
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

1735-53-1

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
250.01 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
248.94010 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
248.94010 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
23.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
229
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]

H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H331 (33.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]

H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 3 reports by companies from 3 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. 3 (33.3%)

Acute Tox. 4 (66.7%)

Acute Tox. 3 (33.3%)

Acute Tox. 4 (33.3%)

Skin Irrit. 2 (66.7%)

Eye Irrit. 2A (66.7%)

Acute Tox. 3 (33.3%)

Acute Tox. 4 (33.3%)

STOT SE 3 (33.3%)

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Classification

9.1 UN GHS Classification

9.2 EPA DSSTox Classification

9.3 PFAS and Fluorinated Organic Compounds in PubChem

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. EPA DSSTox
    4-Bromo-3-(trifluoromethyl)benzonitrile
    https://comptox.epa.gov/dashboard/DTXSID70445121
    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. Japan Chemical Substance Dictionary (Nikkaji)
  4. 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/
  5. Wikidata
    3-Trifluoromethyl-4-bromobenzonitrile
    https://www.wikidata.org/wiki/Q72511839
  6. PubChem
  7. GHS Classification (UNECE)
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  9. PATENTSCOPE (WIPO)
CONTENTS