1-bromo-4-chloro-2-(trifluoromethyl)benzene

• ChemBase ID: 100605
• Molecular Formular: C7H3BrClF3
• Molecular Mass: 259.4509296
• Monoisotopic Mass: 257.90587444
• SMILES: Brc1c(cc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C7H3BrClF3/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
• InChIKey: OSTIALFVJOFNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-5-chlorobenzotrifluoride 99%; 2-Bromo-5-chlorobenzotrifluoride; 1-Bromo-4-chloro-2-(trifluoromethyl)benzene; 2-溴-5-氯-α,α,α-三氟甲苯; 2-溴-5-氯三氟甲苯

Database IDs

• CAS Number: 344-65-0
• EC Number: 000-000-0
• MDL Number: MFCD00010308
• Beilstein Number: 2448030
• PubChem SID: 162087378; 24858476
• PubChem CID: 136172

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2238917
• LogD (pH = 7.4): 4.2238917
• Log P: 4.2238917
• Molar Refractivity: 44.4593 cm^3
• Polarizability: 16.675392 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-20°C; 18-20°C
• Boiling Point: 179-180 °C(lit.); 198°C; 198°C
• Flash Point: 208.4 °F; 98 °C
• Density: 1.752; 1.759 g/mL at 25 °C(lit.)
• Refractive Index: 1.505; 1.5050; n20/D 1.5080(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: BrC6H3(Cl)CF3

DETAILS

Sigma Aldrich - 306088

包装
5 g in glass bottle