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

• ChemBase ID: 6822
• Molecular Formular: C7H3BrClF3
• Molecular Mass: 259.4509296
• Monoisotopic Mass: 257.90587444
• SMILES: c1(c(ccc(c1)Br)Cl)C(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChIKey: XGOCKBMEZPNDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-(trifluoromethyl)benzene
• Synonyms: 5-Bromo-2-chloro-α,α,α-trifluorotoluene; 5-Bromo-2-chlorobenzotrifluoride; 5-Bromo-2-chlorobenzotrifluoride; 5-Bromo-2-chlorobenzotrifluoride 98%; 5-溴-2-氯-α,α,α-三氟甲苯; 5-溴-2-氯三氟甲苯

Database IDs

• CAS Number: 445-01-2
• EC Number: 207-149-2
• MDL Number: MFCD00000601
• Beilstein Number: 2098752
• PubChem SID: 160970129; 24849110
• PubChem CID: 67959

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: 16.685257 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -21°C; -21°C
• Boiling Point: 195°C; 195°C
• Flash Point: 177.8 °F; 81 °C; 81°C; 81°C(177°F)
• Density: 1.745; 1.745 g/mL at 25 °C(lit.)
• Refractive Index: 1.507; 1.5070; n20/D 1.507(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-28-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 151289

Packaging
10, 50 g in glass bottle