3-nitro-4-(phenylamino)benzoic acid

• ChemBase ID: 49658
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c1([N+](=O)[O-])c(Nc2ccccc2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H10N2O4/c16-13(17)9-6-7-11(12(8-9)15(18)19)14-10-4-2-1-3-5-10/h1-8,14H,(H,16,17)
• InChIKey: UGUUCNPLYAGMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(phenylamino)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(phenylamino)benzoic acid
• Synonyms: 4-Anilino-3-nitrobenzoic acid

Database IDs

• CAS Number: 16927-49-4
• MDL Number: MFCD00437310
• PubChem SID: 162054421
• PubChem CID: 3824366

CALCULATED PROPERTIES

• Acid pKa: 4.282759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0700412
• LogD (pH = 7.4): 1.3352604
• Log P: 4.3107386
• Molar Refractivity: 69.1251 cm^3
• Polarizability: 25.292055 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%