1-chloro-3-(1,1-difluoroethyl)benzene

• ChemBase ID: 66080
• Molecular Formular: C8H7ClF2
• Molecular Mass: 176.5909864
• Monoisotopic Mass: 176.02043434
• SMILES: c1(cc(ccc1)C(C)(F)F)Cl
• Canonical SMILES: Clc1cccc(c1)C(F)(F)C
• InChI: InChI=1S/C8H7ClF2/c1-8(10,11)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChIKey: KMXLZIVLOGLOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(1,1-difluoroethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(1,1-difluoroethyl)benzene
• Synonyms: 1-Chloro-3-(1,1-difluoroethyl)benzene

Database IDs

• MDL Number: MFCD14525554
• PubChem SID: 162031819
• PubChem CID: 45790986

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2144413
• LogD (pH = 7.4): 3.2144413
• Log P: 3.2144413
• Molar Refractivity: 40.9686 cm^3
• Polarizability: 15.377056 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%