2-hydroxy-4-nitrobenzoic acid

• ChemBase ID: 69185
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: C(=O)(c1c(O)cc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)c1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: UKWUOTZGXIZAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-nitrobenzoic acid
• IUPAC Traditional name: 2-hydroxy-4-nitrobenzoic acid
• Synonyms: 2-Hydroxy-4-nitrobenzoic acid; 4-Nitrosalicylic acid; 4-硝基水杨酸

Database IDs

• CAS Number: 619-19-2
• EC Number: 210-584-0
• MDL Number: MFCD00071505
• PubChem SID: 162034914; 24847317
• PubChem CID: 69266

CALCULATED PROPERTIES

• Acid pKa: 1.86701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3599749
• LogD (pH = 7.4): -1.6082021
• Log P: 1.9172475
• Molar Refractivity: 41.6156 cm^3
• Polarizability: 15.350476 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-239 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: VO5300100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: HOC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 117188

Packaging
25 g in glass bottle