3,5-dimethyl-4-nitrobenzoic acid

• ChemBase ID: 301918
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: Cc1cc(cc(c1[N+](=O)[O-])C)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1c(C)cc(cc1C)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: RBAVFNOGEPCOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-nitrobenzoic acid
• IUPAC Traditional name: 3,5-dimethyl-4-nitrobenzoic acid
• Synonyms: 3,5-Dimethyl-4-nitrobenzoic acid; 3,5-DiMethyl-4-nitrobenzoic acid; 3,5-二甲基-4-硝基苯甲酸

Database IDs

• CAS Number: 3095-38-3
• MDL Number: MFCD00014699
• Beilstein Number: 1965772

CALCULATED PROPERTIES

• Acid pKa: 3.1692283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29151088
• LogD (pH = 7.4): -0.85304433
• Log P: 2.5976558
• Molar Refractivity: 49.7171 cm^3
• Polarizability: 18.14681 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%