2-(carboxymethyl)-5-chlorobenzoic acid

• ChemBase ID: 802791
• Molecular Formular: C9H7ClO4
• Molecular Mass: 214.60248
• Monoisotopic Mass: 214.00328638
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H7ClO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
• InChIKey: DAIIMCFNHPHJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-5-chlorobenzoic acid
• IUPAC Traditional name: 2-(carboxymethyl)-5-chlorobenzoic acid
• Synonyms: 2-(CARBOXYMETHYL)-5-CHLOROBENZOIC ACID

Database IDs

• CAS Number: 19725-81-6

CALCULATED PROPERTIES

• Acid pKa: 3.1257997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0910847
• LogD (pH = 7.4): -4.8365707
• Log P: 1.8726217
• Molar Refractivity: 49.4266 cm^3
• Polarizability: 18.881493 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%