3-chloro-5-nitrobenzoic acid

• ChemBase ID: 276813
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: [N+](=O)(c1cc(C(=O)O)cc(c1)Cl)[O-]
• Canonical SMILES: Clc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
• InChIKey: YLQAJBKACBLUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitrobenzoic acid
• IUPAC Traditional name: 3-chloro-5-nitrobenzoic acid
• Synonyms: 3-chloro-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09263224
• PubChem SID: 164332723
• PubChem CID: 221484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19583356
• LogD (pH = 7.4): -1.1965574
• Log P: 2.1748576
• Molar Refractivity: 45.4437 cm^3
• Polarizability: 16.636845 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.513155

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%