1-chloro-2-(prop-2-en-1-yl)benzene

• ChemBase ID: 73761
• Molecular Formular: C9H9Cl
• Molecular Mass: 152.62076
• Monoisotopic Mass: 152.03927797
• SMILES: Clc1c(cccc1)CC=C
• Canonical SMILES: C=CCc1ccccc1Cl
• InChI: InChI=1S/C9H9Cl/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
• InChIKey: MMNZJCWUBKBTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-chloro-2-(prop-2-en-1-yl)benzene
• Synonyms: 3-(2-Chlorophenyl)prop-1-ene; 1-Chloro-2-(prop-2-en-1-yl)benzene; 1-Allyl-2-chlorobenzene

Database IDs

• CAS Number: 1587-07-1
• MDL Number: MFCD00135025
• PubChem SID: 162038680
• PubChem CID: 576061

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6758611
• LogD (pH = 7.4): 3.6758611
• Log P: 3.6758611
• Molar Refractivity: 45.1501 cm^3
• Polarizability: 17.483541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive