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

• ChemBase ID: 7328
• Molecular Formular: C8H5BrClF3
• Molecular Mass: 273.4775096
• Monoisotopic Mass: 271.9215245
• SMILES: c1c(c(cc(c1)CBr)C(F)(F)F)Cl
• Canonical SMILES: BrCc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H5BrClF3/c9-4-5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
• InChIKey: LZLIPLUATRVXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(trifluoromethyl)benzyl bromide; 4-Chloro-3-(trifluoromethyl)benzyl bromide; 4-(Bromomethyl)-1-chloro-2-(trifluoromethyl)benzene; 4-氯-3-三氟甲基溴苄

Database IDs

• CAS Number: 261763-23-9
• MDL Number: MFCD01631540
• PubChem SID: 160970635
• PubChem CID: 2778114

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: 18.351812 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C

Safety Information

• Storage Warning: Corrosive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%