3-hydroxy-4-methyl-2-nitrobenzoic acid

• ChemBase ID: 110075
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: Cc1c(O)c(c(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(ccc(c1O)C)C(=O)O
• InChI: InChI=1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)
• InChIKey: HEKGHQKEERXLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methyl-2-nitrobenzoic acid
• IUPAC Traditional name: 3-hydroxy-4-methyl-2-nitrobenzoic acid
• Synonyms: 3-Hydroxy-4-methyl-2-nitrobenzoic acid; 2-NITRO-3-HYDROXY-4-METHYLBENZOIC ACID; 3-羟基-4-甲基-2-硝基苯甲酸

Database IDs

• CAS Number: 6946-15-2
• EC Number: 230-105-9
• MDL Number: MFCD00007106
• PubChem SID: 24895623; 162095397
• PubChem CID: 81374

CALCULATED PROPERTIES

• Acid pKa: 2.3430219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2400181
• LogD (pH = 7.4): -2.3532653
• Log P: 1.780669
• Molar Refractivity: 47.661 cm^3
• Polarizability: 17.089962 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HOC6H2(CH3)(NO2)CO2H

DETAILS

MP Biomedicals - 05213655

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H41455

Packaging
1, 5 g in glass bottle