2-chloro-3-hydroxybenzoic acid

• ChemBase ID: 804786
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: c1(C(=O)O)c(c(ccc1)O)Cl
• Canonical SMILES: OC(=O)c1cccc(c1Cl)O
• InChI: InChI=1S/C7H5ClO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,(H,10,11)
• InChIKey: HMEJVKGZESKXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxybenzoic acid
• IUPAC Traditional name: 2-chloro-3-hydroxybenzoic acid
• Synonyms: 2-CHLORO-3-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 51786-10-8

CALCULATED PROPERTIES

• Acid pKa: 2.8721237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6474854
• LogD (pH = 7.4): -1.6461724
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.281829 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%