4-(2-chloroethyl)benzoic acid

• ChemBase ID: 236158
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(c1ccc(cc1)CCCl)O
• Canonical SMILES: ClCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: OOAPBGPLZAFZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)benzoic acid
• IUPAC Traditional name: 4-(2-chloroethyl)benzoic acid
• Synonyms: 4-(2-chloroethyl)benzoic acid; 4-(2-Chloroethyl)benzoic acid; 4-(2-氯乙基)苯甲酸

Database IDs

• CAS Number: 20849-78-9
• EC Number: 244-080-7
• MDL Number: MFCD00013995
• Beilstein Number: 2084041
• PubChem SID: 164292068
• PubChem CID: 88712

CALCULATED PROPERTIES

• Acid pKa: 4.2177634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2048434
• LogD (pH = 7.4): -0.51455957
• Log P: 2.506732
• Molar Refractivity: 47.9361 cm^3
• Polarizability: 18.107254 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C; 187-189°C
• Hydrophobicity(logP): 2.626

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%; 97%