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

• ChemBase ID: 111741
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: CC(=C)Oc1ccccc1Cl
• Canonical SMILES: CC(=C)Oc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-6H,1H2,2H3
• InChIKey: CRAOBURVAGEXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(prop-1-en-2-yloxy)benzene
• IUPAC Traditional name: 1-chloro-2-(prop-1-en-2-yloxy)benzene
• Synonyms: o-(CHLOROPHENYL)ACETONE

Database IDs

• CAS Number: 5586-88-9
• PubChem SID: 162097249
• PubChem CID: 25021417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.996633
• LogD (pH = 7.4): 2.996633
• Log P: 2.996633
• Molar Refractivity: 46.8373 cm^3
• Polarizability: 18.166105 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220682

MP Biomedicals Rare Chemical collection