3-chloro-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 288387
• Molecular Formular: C9H7ClO4
• Molecular Mass: 214.60248
• Monoisotopic Mass: 214.00328638
• SMILES: COC(=O)c1c(Cl)cc(cc1)C(=O)O
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C9H7ClO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: IHWMWEIAAARWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Chloro-4-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 55737-77-4
• PubChem SID: 180673918
• PubChem CID: 14372235

CALCULATED PROPERTIES

• Acid pKa: 3.4584208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20673981
• LogD (pH = 7.4): -1.1490409
• Log P: 2.2383504
• Molar Refractivity: 50.1443 cm^3
• Polarizability: 19.111637 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%