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

• ChemBase ID: 229255
• Molecular Formular: C8H6BrClF2O
• Molecular Mass: 271.4864464
• Monoisotopic Mass: 269.92586093
• SMILES: c1(c(OC(F)F)ccc(c1)Cl)CBr
• Canonical SMILES: BrCc1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C8H6BrClF2O/c9-4-5-3-6(10)1-2-7(5)13-8(11)12/h1-3,8H,4H2
• InChIKey: LCYMNTIAZDUPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-chloro-1-(difluoromethoxy)benzene
• IUPAC Traditional name: 2-(bromomethyl)-4-chloro-1-(difluoromethoxy)benzene
• Synonyms: 2-Bromomethyl-4-chloro-1-difluoromethoxy-benzene

Database IDs

• MDL Number: MFCD06654898
• PubChem SID: 164285165
• PubChem CID: 3406151

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: 19.167051 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.142

Product Information

• Purity: 95%