5-chloro-2-hydroxy-3-nitrobenzoic acid

• ChemBase ID: 90250
• Molecular Formular: C7H4ClNO5
• Molecular Mass: 217.56336
• Monoisotopic Mass: 216.97779991
• SMILES: O=C(c1c(c(cc(c1)Cl)[N+](=O)[O-])O)O
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4ClNO5/c8-3-1-4(7(11)12)6(10)5(2-3)9(13)14/h1-2,10H,(H,11,12)
• InChIKey: SIYGNKVPVGTIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-nitrobenzoic acid
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-nitrobenzoic acid
• Synonyms: 5-Chloro-3-nitrosalicylic acid; 5-Chloro-2-hydroxy-3-nitrobenzoic acid

Database IDs

• PubChem SID: 162104759
• PubChem CID: 412078

CALCULATED PROPERTIES

• Acid pKa: 2.213046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.621638
• LogD (pH = 7.4): -1.999869
• Log P: 2.5212922
• Molar Refractivity: 47.4246 cm^3
• Polarizability: 17.342634 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-172°C

Safety Information

• Storage Warning: Irritant