3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 9689
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1ccc(c(c1)CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: KZMDFTFGWIVSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)propanoic acid
• Synonyms: 3-(2-Chlorophenyl)propionic acid; 3-(2-Chlorophenyl)propanoic acid; 3-(2-Chlorophenyl)propionic acid; 3-(2-氯苯基)丙酸

Database IDs

• CAS Number: 1643-28-3
• EC Number: 000-000-0
• MDL Number: MFCD00016547
• Beilstein Number: 1866789
• PubChem SID: 160972996
• PubChem CID: 95676

CALCULATED PROPERTIES

• Acid pKa: 4.019693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1690232
• LogD (pH = 7.4): -0.48805833
• Log P: 2.6596074
• Molar Refractivity: 46.7714 cm^3
• Polarizability: 18.255367 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C; 94-97°C
• Boiling Point: 171°C/10mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%