CAS 66417-30-9 2-Bromo-1-methyl-4-(trifluoromethyl)benzene (HCID 2779376)

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Basic information

CAS: 66417-30-9
Standard SMILES: Cc1ccc(C(F)(F)F)cc1Br
InChIKey: TWWUWLMGYSLODU-UHFFFAOYSA-N
Molecular formula: C8H6BrF3
Average molar mass: 239.03 g/mol
Monoisotopic mass: 237.96049695

Names & identifiers

Preferred name: 2-Bromo-1-methyl-4-(trifluoromethyl)benzene
IUPAC: 2-bromo-1-methyl-4-(trifluoromethyl)benzene
English name: 2-Methyl-5-(trifluoromethyl)bromobenzene
Molecular formula: C8H6BrF3
Molecular weight: 239.03

Names & synonyms

2-bromo-1-methyl-4-(trifluoromethyl)benzene66417-30-93-Bromo-4-methylbenzotrifluorideDTXSID60381423RefChem:466103DTXCID90332448642-743-92-Methyl-5-(Trifluoromethyl)BromobenzeneMFCD01631584SCHEMBL624160AKOS003587405PS-7609

Show more names

2-Bromo-4-(trifluoromethyl)toluene5-BROMO-2-METHYLBENZOTRIFLUORIDE, 97+%2-Methyl-5-(trifluoroMethyl)broMobenzenBenzene, 2-bromo-1-methyl-4-(trifluoromethyl)-

3-Bromo-4-Methylbenzotrifluoride, AldrichCPR3-BROMO-4-METHYL-TRIFLUOROMETHYLBENZENE2-bromo-1-methyl-4-trifluoromethyl-benzeneFT-0681886A867457SCHEMBL1311422SCHEMBL296822622-Bromo-4-trifluoromethyltoluene

Database identifiers

CAS: 66417-30-9
PubChem CID: 2779376
DTXSID: DTXSID60381423
EC Number: 642-743-9

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 155

Physicochemical properties

Boiling point: 183 · 183.0±35.0 °C(Predicted)
Density: 1.538 · 1.538±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: liquid
color: Clear, colourless
InChI: 1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
InChIKey: TWWUWLMGYSLODU-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1Br)C(F)(F)F
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: F,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.