1-bromo-2-(trifluoromethyl)benzene

• ChemBase ID: 94148
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: Brc1c(cccc1)C(F)(F)F
• Canonical SMILES: Brc1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H4BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
• InChIKey: RWXUNIMBRXGNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(trifluoromethyl)benzene
• Synonyms: 2-(Trifluoromethyl)bromobenzene; 2-Bromobenzotrifluoride; 2-Bromo-α,α,α-trifluorotoluene; 2-Bromobenzotrifluoride; 1-Bromo-2-(trifluoromethyl)benzene; 2-Bromo-alpha; alpha,alpha-trifluorotoluene; 2-Bromobenzotrifluoride 99%; o-BROMOBENZOTRIFLUORIDE; 1-bromo-2-(trifluoromethyl)benzene; 2-溴-α,α,α-三氟甲苯; 2-溴三氟甲苯

Database IDs

• CAS Number: 392-83-6
• EC Number: 206-879-9
• MDL Number: MFCD00000373
• Beilstein Number: 1945750
• PubChem SID: 24891872; 162080803
• PubChem CID: 9806

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6198468
• LogD (pH = 7.4): 3.6198468
• Log P: 3.6198468
• Molar Refractivity: 39.6545 cm^3
• Polarizability: 14.657118 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168 °C(lit.); 167-168°C; 167-168°C
• Flash Point: 125.6 °F; 52 °C; 52°C; 68°C(154°F)
• Density: 1.652; 1.652 g/mL at 25 °C(lit.); 1.662
• Refractive Index: 1.4820; n20/D 1.482(lit.)
• Hydrophobicity(logP): 3.888

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive
• RTECS: XS7980000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; 36/37/38
• Safety Statements: 16; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319; H315-H319-H335-H227-H303
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: BrC6H4CF3

DETAILS

MP Biomedicals - 05215325

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B58806

Packaging
25, 100, 250 g in glass bottle