2-chloro-1-methyl-4-(prop-2-en-1-yl)benzene

• ChemBase ID: 73828
• Molecular Formular: C10H11Cl
• Molecular Mass: 166.64734
• Monoisotopic Mass: 166.05492803
• SMILES: Clc1c(ccc(c1)CC=C)C
• Canonical SMILES: C=CCc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H11Cl/c1-3-4-9-6-5-8(2)10(11)7-9/h3,5-7H,1,4H2,2H3
• InChIKey: JVODPVVCUSWQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-4-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 2-chloro-1-methyl-4-(prop-2-en-1-yl)benzene
• Synonyms: 3-(3-Chloro-4-methylphenyl)prop-1-ene; 4-Allyl-2-chlorotoluene

Database IDs

• MDL Number: MFCD09801075
• PubChem SID: 162038747
• PubChem CID: 19987008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1892824
• LogD (pH = 7.4): 4.1892824
• Log P: 4.1892824
• Molar Refractivity: 50.1913 cm^3
• Polarizability: 19.246485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic