1-chloro-3-fluoro-5-(prop-2-en-1-yl)benzene

• ChemBase ID: 98315
• Molecular Formular: C9H8ClF
• Molecular Mass: 170.6112232
• Monoisotopic Mass: 170.02985616
• SMILES: Clc1cc(cc(c1)F)CC=C
• Canonical SMILES: C=CCc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C9H8ClF/c1-2-3-7-4-8(10)6-9(11)5-7/h2,4-6H,1,3H2
• InChIKey: UPJHEYDJNWCHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-5-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-chloro-3-fluoro-5-(prop-2-en-1-yl)benzene
• Synonyms: 3-(3-Chloro-5-fluorophenyl)prop-1-ene 97%

Database IDs

• MDL Number: MFCD06201181
• PubChem SID: 162084761
• PubChem CID: 2757598

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8185632
• LogD (pH = 7.4): 3.8185632
• Log P: 3.8185632
• Molar Refractivity: 45.3665 cm^3
• Polarizability: 17.13739 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67°C/5mm

Safety Information

• Storage Warning: Irritant