Benzene, 1-bromo-3-(trifluoromethyl)- (HCID 9817)

Names & identifiers

Preferred name: Benzene, 1-bromo-3-(trifluoromethyl)-
IUPAC: 1-bromo-3-(trifluoromethyl)benzene
English name: 3-Bromobenzotrifluoride
Molecular formula: C7H4BrF3
Molecular weight: 225.01

Names & synonyms

3-Bromobenzotrifluoride401-78-51-Bromo-3-(trifluoromethyl)benzenem-Bromobenzotrifluoride3-(Trifluoromethyl)bromobenzeneBenzene, 1-bromo-3-(trifluoromethyl)-3-Bromobenzyltrifluoride3-Bromotrifluoromethylbenzene3-Brombenzotrifluorid3-(Trifluoromethyl)phenyl bromidem-(Trifluoromethyl)bromobenzenem-(Trifluoromethyl)phenyl bromide

Show more names

3-BromobenzotrifL3-Benzotrifluoride3-Bromobenzofluride3-Bromobenzotrifluor3-brombenzotrifluoride3-Brmobenzotrifluoride3-BROMOTRIFLUOROTOLUENE

m-Bromo(trifluoromethyl)benzenem-Bromo-alpha,alpha,alpha-trifluorotolueneNSC 94683-Brombenzotrifluorid [Czech]EINECS 206-932-6BRN 1449557Toluene, alpha,alpha,alpha-trifluoro-3-bromo-TOLUENE, m-BROMO-alpha,alpha,alpha-TRIFLUORO-

Database identifiers

CAS: 401-78-5
PubChem CID: 9817
DTXSID: DTXSID1059947
UNII: 9A2GF99MK4
EC Number: 206-932-6
Nikkaji: J37.678G

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 1 °C · 1°C
Boiling point: 151 · 151-152 °C(lit.)
Density: 1.613 g/mL · 1.613 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.473(lit.)
Flash point: 110 °F · 110 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.613 · 1.613
color: Clear colorless to slightly yellow
BRN: 1449557 · 1449557
InChI: InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey: NNMBNYHMJRJUBC-UHFFFAOYSA-N
SMILES: C1(Br)=CC=CC(C(F)(F)F)=C1
CAS DataBase Reference: 401 · 401-78-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 A2GF99MK4 · 9A2GF99MK4
NIST Chemistry Reference: 1 · Benzene, 1-bromo-3-(trifluoromethyl)-(401-78-5)
EPA Substance Registry System: 3 · 3-Bromobenzotrifluoride (401-78-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,F
Risk Statements: 10 · 10-36/37/38
Safety Statements: 23 · 23-24/25-37/39-26-16-36
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
RTECS: 7970000 · XS7970000
Hazard Note: Flammable
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29036990 · 29036990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzene, 1-bromo-3-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: XS7970000
ridadr: UN 1993 3/PG 3
hs_code: 29036990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi,F
hazard_note: Flammable
safety_code: 23-24/25-37/39-26-16-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-bromo-3-(trifluoromethyl)-: ACTIVE

Applications

Uses1-Bromo-3-(trifluoromethyl)benzene is used in the synthesis of calcium channel inhibitors for inflammatory and neuropathic pain.

Upstream & downstream products

Upstream raw materials

Downstream products

FENFLURAMINE 4-(3-Trifuoromethyl)phenyl-4-piperidinol 1-BENZYL-4-HYDROXY-4-(3-TRIFLUOROTOLYL)PIPERIDINOL 3-(3-(Trifluoromethyl)phenyl)propan-1-ol 2-Amino-5-bromobenzotrifluoride 3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER METHYL 3-(TRIFLUOROMETHYL)PHENYLACETATE 3,3'-BIS(TRIFLUOROMETHYL)BENZOPHENONE 3-（trifluoromethyl) Cinnamaldehyde 3-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER N-((R)-1-(naphthalen-1-yl)ethyl)-3-(3-(trifluoroMethyl)phenyl)propanaMide 5-BROMO-2-IODOBENZOTRIFLUORIDE

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Related reactions

123 records

New reaction record

HRID 660As reactant750 AstraZeneca ELN dataset

HRID 661As reactant750 AstraZeneca ELN dataset

HRID 662As reactant750 AstraZeneca ELN dataset

HRID 726As reactant750 AstraZeneca ELN dataset

HRID 26289As reactantuspto-grants-1979_04

HRID 46456As reactantuspto-grants-1979_11

HRID 80097As reactantuspto-grants-2014_09

HRID 105649As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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Basic information