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

• ChemBase ID: 296266
• Molecular Formular: C8H5BrClF3
• Molecular Mass: 273.4775096
• Monoisotopic Mass: 271.9215245
• SMILES: c1cc(c(cc1Cl)C(F)(F)F)CBr
• Canonical SMILES: BrCc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H5BrClF3/c9-4-5-1-2-6(10)3-7(5)8(11,12)13/h1-3H,4H2
• InChIKey: LFFCKOROEHFKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-2-(trifluoromethyl)benzyl bromide; 4-氯-2-三氟甲基溴苄

Database IDs

• CAS Number: 886496-75-9
• MDL Number: MFCD04115840
• PubChem SID: 180681797
• PubChem CID: 3492597

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: 18.340439 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5200

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: 97%