1-(1-chloroethyl)-4-(difluoromethoxy)benzene

• ChemBase ID: 262314
• Molecular Formular: C9H9ClF2O
• Molecular Mass: 206.6169664
• Monoisotopic Mass: 206.03099903
• SMILES: C(Oc1ccc(cc1)C(Cl)C)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(Cl)C)F
• InChI: InChI=1S/C9H9ClF2O/c1-6(10)7-2-4-8(5-3-7)13-9(11)12/h2-6,9H,1H3
• InChIKey: KYCJKSKUEAQPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloroethyl)-4-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-(1-chloroethyl)-4-(difluoromethoxy)benzene
• Synonyms: 1-(1-chloroethyl)-4-(difluoromethoxy)benzene

Database IDs

• MDL Number: MFCD11185334
• PubChem SID: 164318224
• PubChem CID: 43145499

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.74615
• LogD (pH = 7.4): 3.74615
• Log P: 3.74615
• Molar Refractivity: 46.8158 cm^3
• Polarizability: 17.906652 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.598

Product Information

• Purity: 95%