1-chloro-4-(1,1-difluoroethyl)-2-methylbenzene

• ChemBase ID: 97907
• Molecular Formular: C9H9ClF2
• Molecular Mass: 190.6175664
• Monoisotopic Mass: 190.03608441
• SMILES: Clc1ccc(cc1C)C(C)(F)F
• Canonical SMILES: Clc1ccc(cc1C)C(F)(F)C
• InChI: InChI=1S/C9H9ClF2/c1-6-5-7(9(2,11)12)3-4-8(6)10/h3-5H,1-2H3
• InChIKey: ZZLKQNJJZYQKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(1,1-difluoroethyl)-2-methylbenzene
• IUPAC Traditional name: 1-chloro-4-(1,1-difluoroethyl)-2-methylbenzene
• Synonyms: 1-Chloro-4-(1,1-difluoroethyl)-2-methylbenzene; 2-Chloro-5-(1,1-difluoroethyl)toluene

Database IDs

• PubChem SID: 162105010
• PubChem CID: 45790993

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7278626
• LogD (pH = 7.4): 3.7278626
• Log P: 3.7278626
• Molar Refractivity: 46.0098 cm^3
• Polarizability: 17.118288 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful