4-(acetyloxy)-2-nitrobenzoic acid

• ChemBase ID: 296531
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: CC(=O)Oc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H7NO6/c1-5(11)16-6-2-3-7(9(12)13)8(4-6)10(14)15/h2-4H,1H3,(H,12,13)
• InChIKey: LCFXHMRHNQRNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2-nitrobenzoic acid
• IUPAC Traditional name: 4-(acetyloxy)-2-nitrobenzoic acid
• Synonyms: Methyl 3-nitro-4-carboxybenzoate; 4-Methyl 2-nitroterephthalate; 2-Nitroterephthalic acid 4-methyl ester; 2-硝基对苯二酸-4-甲酯

Database IDs

• CAS Number: 55737-66-1
• MDL Number: MFCD06203344
• PubChem SID: 180682062
• PubChem CID: 42553072

CALCULATED PROPERTIES

• Acid pKa: 1.84952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1067657
• LogD (pH = 7.4): -2.3472767
• Log P: 1.1780739
• Molar Refractivity: 50.7671 cm^3
• Polarizability: 19.198872 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%