3-hydroxy-5-nitrobenzoic acid

• ChemBase ID: 143618
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: c1c(cc(cc1[N+](=O)[O-])O)C(=O)O
• Canonical SMILES: Oc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)
• InChIKey: ZVLLYIMPDTXFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-nitrobenzoic acid
• IUPAC Traditional name: 3-hydroxy-5-nitrobenzoic acid
• Synonyms: 3-Hydroxy-5-nitrobenzoic acid; 3-hydroxy-5-nitrobenzoic acid; 3-羟基-5-硝基苯甲酸

Database IDs

• CAS Number: 78238-14-9
• MDL Number: MFCD01098212
• PubChem SID: 162237836
• PubChem CID: 820393

CALCULATED PROPERTIES

• Acid pKa: 3.4615264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7620284
• LogD (pH = 7.4): -2.1700084
• Log P: 1.2672476
• Molar Refractivity: 42.6198 cm^3
• Polarizability: 15.348165 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195 °C
• Hydrophobicity(logP): 1.779

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H5NO5

DETAILS

Sigma Aldrich - 714402

Packaging
1, 5 g in glass bottle