2-(4-chlorophenyl)propanoic acid

• ChemBase ID: 137269
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: CC(c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
• InChIKey: YOZILQVNIWNPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)propanoic acid
• Synonyms: 2-(p-Chlorophenyl)propionic acid; 4-Chloro-alpha-methylphenylacetic acid; DL-4-Chloro-α-methylphenylacetic acid; 4-氯-α-甲基苯乙酸; 4-(氯甲基)苯乙酸

Database IDs

• CAS Number: 938-95-4
• EC Number: 213-351-1
• MDL Number: MFCD00044670
• Beilstein Number: 2328710
• PubChem SID: 24883769; 162231533
• PubChem CID: 102525

CALCULATED PROPERTIES

• Acid pKa: 3.8872702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1400576
• LogD (pH = 7.4): -0.4620964
• Log P: 2.7580252
• Molar Refractivity: 46.7449 cm^3
• Polarizability: 18.250957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 57-61 °C
• Boiling Point: 121-126°C/0.2mm

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36-43; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: ClC6H4CH(CH3)CO2H

DETAILS

Sigma Aldrich - 650714

Packaging
5, 25 g in glass bottle