2-chloro-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 289141
• Molecular Formular: C9H7ClO4
• Molecular Mass: 214.60248
• Monoisotopic Mass: 214.00328638
• SMILES: COC(=O)c1cc(Cl)c(cc1)C(=O)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C9H7ClO4/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H,11,12)
• InChIKey: ICUITMASTQNLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(methoxycarbonyl)benzoic acid
• Synonyms: 2-Chloro-4-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 431888-57-2
• PubChem SID: 180674672
• PubChem CID: 14372237

CALCULATED PROPERTIES

• Acid pKa: 2.6136265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5595795
• LogD (pH = 7.4): -1.267729
• Log P: 2.2383504
• Molar Refractivity: 50.1443 cm^3
• Polarizability: 19.11156 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%