1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene

• ChemBase ID: 292420
• Molecular Formular: C8H5BrClF3
• Molecular Mass: 273.4775096
• Monoisotopic Mass: 271.9215245
• SMILES: FC(F)(F)c1cc(CBr)cc(Cl)c1
• Canonical SMILES: BrCc1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5BrClF3/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
• InChIKey: DWXPOGQMJSSFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-5-(trifluoromethyl)benzyl bromide; 1-(Bromomethyl)-3-chloro-5-(trifluoromethyl)benzene; 3-氯-5-(三氟甲基)苄基溴

Database IDs

• CAS Number: 886496-91-9
• MDL Number: MFCD04115849
• PubChem SID: 180677951
• PubChem CID: 3714672

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.227876
• LogD (pH = 7.4): 4.227876
• Log P: 4.227876
• Molar Refractivity: 49.6869 cm^3
• Polarizability: 18.340874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%