1-chloro-2-[(1E)-prop-1-en-1-yl]benzene

• ChemBase ID: 164614
• Molecular Formular: C9H9Cl
• Molecular Mass: 152.62076
• Monoisotopic Mass: 152.03927797
• SMILES: c1ccc(c(c1)/C=C/C)Cl
• Canonical SMILES: C/C=C/c1ccccc1Cl
• InChI: InChI=1S/C9H9Cl/c1-2-5-8-6-3-4-7-9(8)10/h2-7H,1H3/b5-2+
• InChIKey: IGKJZZNHGRQLAI-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[(1E)-prop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-chloro-2-[(1E)-prop-1-en-1-yl]benzene
• Synonyms: 1-Chloro-2-(1E)-1-propen-1-ylbenzene; (E)-1-chloro-2-(1-propenyl)benzene; (E)-1-Chloro-2-propenylbenzene

Database IDs

• CAS Number: 13271-10-8
• PubChem SID: 162258749
• PubChem CID: 14419677

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7006276
• LogD (pH = 7.4): 3.7006276
• Log P: 3.7006276
• Molar Refractivity: 46.2226 cm^3
• Polarizability: 17.563395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true