CAS 138526-69-9 1-Bromo-3,4,5-trifluorobenzene (HCID 611409)

Names & identifiers

Preferred name: 1-Bromo-3,4,5-trifluorobenzene
IUPAC: 5-bromo-1,2,3-trifluorobenzene
English name: 5-Bromo-1,2,3-trifluorobenzene
Molecular formula: C6H2BrF3
Molecular weight: 210.98

Names & synonyms

1-Bromo-3,4,5-trifluorobenzene138526-69-95-Bromo-1,2,3-trifluorobenzeneDTXSID70346346EC 418-480-9RefChem:430336DTXCID60297419418-480-93,4,5-trifluorobromobenzene1,2,3-trifluoro-5-bromobenzeneBenzene, 5-bromo-1,2,3-trifluoro-MFCD00070738

Show more names

BrC6F3H21-Bromo-3,4,5-trifL5-Bromo-1,2,3-triflu5-TrifluorobroMobenzene3,4,5-Trifluorobromobezen3,4,5-TrifluorobroMobezene1-Brom-3,4,5-trifluorbenzol

5-bromo-1,2,3-trifluoro-benzeneSCHEMBL145390SCHEMBL5054641-bromo-3,4,5-triflurobenzene3,4,5-trifluoro-1-bromobenzene1-Bromo-3,4,5 trifluorobenzene5-Bromo-1,2,3-trifluorobenzene #CX1184

Database identifiers

CAS: 138526-69-9
PubChem CID: 611409
DTXSID: DTXSID70346346
EC Number: 418-480-9、604-081-9
Nikkaji: J1.388.379C

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

Physicochemical properties

Melting point: -20 °C · <-20°C
Boiling point: 47 · 47-49 °C60 mm Hg(lit.)
Density: 1.767 g/mL · 1.767 g/mL at 25 °C(lit.)
vapor pressure: 8.65 hPa · 8.65hPa at 25℃
refractive index: 20 · n20/D 1.482(lit.)
Flash point: 113 °F · 113 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 0.13 g/l · 0.130g/l
form: clear liquid
Specific Gravity: 1.78 · 1.78
color: Colorless to Almost colorless
Water Solubility: insoluble
BRN: 7249191 · 7249191
InChI: 1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
InChIKey: HKJCELUUIFFSIN-UHFFFAOYSA-N
SMILES: Fc1cc(Br)cc(F)c1F
LogP: 3.53 at · 3.53 at 40℃
CAS DataBase Reference: 138526 · 138526-69-9(CAS DataBase Reference)
EWG's Food Scores: 2 · 2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS08,GHS09
Signal word: Danger
Hazard statements: 226 · H226-H315-H318-H351-H411
Precautionary statements: 210 · P210-P273-P280-P303+P361+P353-P305+P351+P338-P308+P313
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,N,Xi,F
Risk Statements: 10 · 10-38-40-41-51/53-36/37/38
Safety Statements: 23 · 23-26-36/37/39-61-36-16
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 2 · 2
Hazard Note: Irritant
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29036990 · 29036990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Carc · Aquatic Chronic 2Carc. 2Eye Dam. 1Flam. Liq. 3Skin Irrit. 2
REACH Registrations: Active
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 · 6 items

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P302+P352, P303+P361+P353, P305+P354+P338, P317, P318, P321, P332+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

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

P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P272, P273, P280, P302+P352, P303+P361+P353, P305+P354+P338, P317, P318, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 05-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12569

Hazard Classes and Categories · 5 items

Flam. Liq. 3 (100%)

Flammable liquid - category 3

Flammable liquids - Category 3

Flam. Liq. 3

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: UN 1993 3/PG 3
hs_code: 29036990
risk_code: 10-38-40-41-51/53-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS08,GHS09
hazard_code: Xn,N,Xi,F
hazard_note: Irritant
safety_code: 23-26-36/37/39-61-36-16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H315-H318-H351-H411
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 2Carc. 2Eye Dam. 1Flam. Liq. 3Skin Irrit. 2
Precautionary statements: P210-P273-P280-P303+P361+P353-P305+P351+P338-P308+P313

Chemistry & industry

Applications

Uses5-Bromo-1,2,3-trifluorobenzene was used in flow preparation of 4,4,5,5-tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane.

UsesIntermediates of Liquid Crystals

Upstream & downstream products

Upstream raw materials

Downstream products

3,4,5-Trifluorophenol 3,4,5-Trifluoroaniline 3',4',5'-trifluorobiphenyl-2-aMine 3,4,5-Trifluorobenzenemethanol 3',4',5'-Trifluoroacetophenone trans-2-(3,4,5-Trifluorophenyl)cyclopentanol Benzene, 5-ethenyl-1,2,3-trifluoro- (9CI)3,4,5-Trifluorophenylboronic acid

Suppliers100 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]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

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

杭州言鼎生物医药科技有限公司18989469219 · [email protected]

Related reactions

79 records

New reaction record

HRID 3073As reactantuspto-grants-1998_03

HRID 3074As reactantuspto-grants-1998_03

HRID 3075As reactantuspto-grants-1998_03

HRID 3076As reactantuspto-grants-1998_03

HRID 4873As reactantuspto-grants-1993_09

HRID 16321As reactantuspto-grants-2010_06

HRID 16347As reactantuspto-grants-2010_06

HRID 16353As reactantuspto-grants-2010_06

Compound notes

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Basic information