5-hydroxy-4-methoxy-2-nitrobenzoic acid

• ChemBase ID: 54389
• Molecular Formular: C8H7NO6
• Molecular Mass: 213.14428
• Monoisotopic Mass: 213.02733695
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1O)C(=O)O
• InChI: InChI=1S/C8H7NO6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)
• InChIKey: VAFJDIUJDDCMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 5-hydroxy-4-methoxy-2-nitrobenzoic acid
• Synonyms: 5-Hydroxy-4-methoxy-2-nitrobenzoic acid; 5-Carboxy-2-methoxy-4-nitrophenol; 4-Carboxy-2-hydroxy-5-nitroanisole; 5-Hydroxy-4-methoxy-2-nitrobenzoic acid 95+%

Database IDs

• CAS Number: 31839-20-0
• MDL Number: MFCD10666941
• PubChem SID: 162059152
• PubChem CID: 13915669

CALCULATED PROPERTIES

• Acid pKa: 2.3764284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8740231
• LogD (pH = 7.4): -2.628846
• Log P: 1.1095763
• Molar Refractivity: 49.083 cm^3
• Polarizability: 17.917501 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 (dec) °C; 178-180°C(dec); 178-180(dec.)°C
• Hydrophobicity(logP): 0.969

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%