2-chloro-1-fluoro-4-(2-methylprop-2-en-1-yl)benzene

• ChemBase ID: 100202
• Molecular Formular: C10H10ClF
• Molecular Mass: 184.6378032
• Monoisotopic Mass: 184.04550622
• SMILES: Fc1c(cc(cc1)CC(=C)C)Cl
• Canonical SMILES: CC(=C)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H10ClF/c1-7(2)5-8-3-4-10(12)9(11)6-8/h3-4,6H,1,5H2,2H3
• InChIKey: IFAWBMSJFZUJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-4-(2-methylprop-2-en-1-yl)benzene
• IUPAC Traditional name: 2-chloro-1-fluoro-4-(2-methylprop-2-en-1-yl)benzene
• Synonyms: 3-(3-Chloro-4-fluorophenyl)-2-methylprop-1-ene; 2-Fluoro-5-(2-methylallyl)chlorobenzene

Database IDs

• MDL Number: MFCD07774993
• PubChem SID: 162086906
• PubChem CID: 24721751

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0619245
• LogD (pH = 7.4): 4.0619245
• Log P: 4.0619245
• Molar Refractivity: 49.6485 cm^3
• Polarizability: 18.996346 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant