2-(2-chlorophenyl)-2-oxoacetic acid

• ChemBase ID: 52978
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: C(=O)(C(=O)c1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C8H5ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
• InChIKey: OLRUAXAXQYMKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-oxoacetic acid
• IUPAC Traditional name: (2-chlorophenyl)(oxo)acetic acid
• Synonyms: 2-Chlorophenyl-oxoacetic acid; 2-CHLORO-PHENYL-OXO-ACETIC ACID

Database IDs

• CAS Number: 26118-14-9
• MDL Number: MFCD06410833
• PubChem SID: 162057741
• PubChem CID: 10465013

CALCULATED PROPERTIES

• Acid pKa: 2.2190123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99277824
• LogD (pH = 7.4): -1.4253705
• Log P: 2.0945323
• Molar Refractivity: 43.0605 cm^3
• Polarizability: 16.559372 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%