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

• ChemBase ID: 6826
• Molecular Formular: C7H3BrClF3
• Molecular Mass: 259.4509296
• Monoisotopic Mass: 257.90587444
• SMILES: FC(F)(F)c1cc(Br)c(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
• InChIKey: APSISOSWYXCEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-chloro-4-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-4-chlorobenzotrifluoride; 3-Bromo-4-chloro-α,α,α-trifluorotoluene; 3-Bromo-4-chlorobenzotrifluoride; 3-Bromo-4-chlorobenzotrifluoride 97%; 2-Bromo-1-chloro-4-(trifluoromethyl)benzene; 3-溴-4-氯-α,α,α-三氟甲苯; 3-溴-4-氯三氟甲苯

Database IDs

• CAS Number: 454-78-4
• EC Number: 207-226-0
• MDL Number: MFCD00018093
• Beilstein Number: 1638470
• PubChem SID: 24862570; 160970133
• PubChem CID: 67988

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: 16.686989 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23 to -22°C; -23°C; -23°C to -22°C; -23--22 °C(lit.)
• Boiling Point: 188-190 °C(lit.); 188-192°C; 191-192°C; 191-192°C
• Flash Point: 201.2 °F; 94 °C; 94°C; 94°C(201°F)
• Density: 1.726; 1.726 g/mL at 25 °C(lit.)
• Refractive Index: 1.4990; n20/D 1.499(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 365750

Packaging
10, 50 g in glass bottle