2-(4-chlorophenyl)-2-methylpropanoic acid

• ChemBase ID: 261360
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(C(=O)O)(c1ccc(cc1)Cl)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: SSFDAZXGUKDEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-chlorophenyl)-2-methylpropanoic acid; 2-(4-Chlorophenyl)-2-methylpropionic acid; 4-Chloro-alpha,alpha-dimethylphenylacetic acid; 4-氯-α,α-二甲基苯乙酸

Database IDs

• CAS Number: 6258-30-6
• EC Number: 228-392-0
• MDL Number: MFCD00044814
• Beilstein Number: 2094056
• PubChem SID: 164317270
• PubChem CID: 80406

CALCULATED PROPERTIES

• Acid pKa: 3.984113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.789299
• LogD (pH = 7.4): 0.145928
• Log P: 3.3140395
• Molar Refractivity: 51.2459 cm^3
• Polarizability: 20.082973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-129°C; 127 - 129°C
• Hydrophobicity(logP): 2.835

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%; 98%