4-bromo-2-(chloromethyl)-1-(difluoromethoxy)benzene

• ChemBase ID: 265529
• Molecular Formular: C8H6BrClF2O
• Molecular Mass: 271.4864464
• Monoisotopic Mass: 269.92586093
• SMILES: c1(c(OC(F)F)ccc(c1)Br)CCl
• Canonical SMILES: ClCc1cc(Br)ccc1OC(F)F
• InChI: InChI=1S/C8H6BrClF2O/c9-6-1-2-7(13-8(11)12)5(3-6)4-10/h1-3,8H,4H2
• InChIKey: SMQWZKACAVYQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(chloromethyl)-1-(difluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-2-(chloromethyl)-1-(difluoromethoxy)benzene
• Synonyms: 4-bromo-2-(chloromethyl)-1-(difluoromethoxy)benzene

Database IDs

• MDL Number: MFCD11194997
• PubChem SID: 164321439
• PubChem CID: 28981472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0983276
• LogD (pH = 7.4): 4.0983276
• Log P: 4.0983276
• Molar Refractivity: 50.0198 cm^3
• Polarizability: 19.213453 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%