1-chloro-4-(prop-2-en-1-yloxy)benzene

• ChemBase ID: 109212
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: Clc1ccc(OCC=C)cc1
• Canonical SMILES: C=CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2
• InChIKey: KWXDOKLIYYAHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(prop-2-en-1-yloxy)benzene
• IUPAC Traditional name: 1-chloro-4-(prop-2-en-1-yloxy)benzene
• Synonyms: 1-ALLYLOXY-4-CHLORO BENZENE

Database IDs

• CAS Number: 13997-70-1
• PubChem SID: 162094989
• PubChem CID: 257946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1508691
• LogD (pH = 7.4): 3.1508691
• Log P: 3.1508691
• Molar Refractivity: 46.4887 cm^3
• Polarizability: 18.140442 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210234

MP Biomedicals Rare Chemical collection