phenyl 3-chloropropanoate

• ChemBase ID: 109616
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: ClCCC(=O)Oc1ccccc1
• Canonical SMILES: ClCCC(=O)Oc1ccccc1
• InChI: InChI=1S/C9H9ClO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: RAFRTSDUWORDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3-chloropropanoate
• IUPAC Traditional name: phenyl 3-chloropropanoate
• Synonyms: PHENYL β-CHLOROPROPIONATE

Database IDs

• CAS Number: 24552-27-0
• PubChem SID: 162095543
• PubChem CID: 141118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3548634
• LogD (pH = 7.4): 2.3548634
• Log P: 2.3548634
• Molar Refractivity: 46.643 cm^3
• Polarizability: 18.434393 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C
• Density: 1.2 g/ml

DETAILS

MP Biomedicals - 05211852

MP Biomedicals Rare Chemical collection