3-chloro-4-nitrobenzoic acid

• ChemBase ID: 67416
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: TZPGGFYKIOBMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitrobenzoic acid
• IUPAC Traditional name: 3-chloro-4-nitrobenzoic acid
• Synonyms: 3-Chloro-4-nitrobenzoic acid

Database IDs

• CAS Number: 39608-47-4
• MDL Number: MFCD01632172
• PubChem SID: 162033151
• PubChem CID: 520953

CALCULATED PROPERTIES

• Acid pKa: 2.9944112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29280952
• LogD (pH = 7.4): -1.3003939
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.664505 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%