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

• ChemBase ID: 296857
• Molecular Formular: C8H6BrClF2O
• Molecular Mass: 271.4864464
• Monoisotopic Mass: 269.92586093
• SMILES: c1cc(c(cc1OC(F)F)CBr)Cl
• Canonical SMILES: BrCc1cc(ccc1Cl)OC(F)F
• InChI: InChI=1S/C8H6BrClF2O/c9-4-5-3-6(13-8(11)12)1-2-7(5)10/h1-3,8H,4H2
• InChIKey: NLCSHYHRPBCBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-4-(difluoromethoxy)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-4-(difluoromethoxy)benzene
• Synonyms: 2-Chloro-5-(difluoromethoxy)benzyl bromide, JRD; 2-氯-5-(二氟甲氧基)苄溴, JRD

Database IDs

• MDL Number: MFCD09832368
• PubChem SID: 180682388
• PubChem CID: 46737682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.119115
• LogD (pH = 7.4): 4.119115
• Log P: 4.119115
• Molar Refractivity: 50.1853 cm^3
• Polarizability: 19.169853 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• 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: 97%