4-(methoxycarbonyl)-3-nitrobenzoic acid

• ChemBase ID: 75323
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: OC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)
• InChIKey: MIIADZYPHVTLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)-3-nitrobenzoic acid
• Synonyms: 1-Methyl 2-nitroterephthalate; 4-(Methoxycarbonyl)-3-nitrobenzoic acid; 1-Methyl 2-nitroterephthalate; 4-(Methoxycarbonyl)-3-nitrobenzoic acid 95%; Methyl 2-nitro-4-carboxybenzoate; 2-Nitroterephthalic acid 1-methyl ester; 4-(Methoxycarbonyl)-3-nitrobenzoic acid; 2-硝基对苯二酸单甲酯

Database IDs

• CAS Number: 35092-89-8
• EC Number: 252-360-5
• MDL Number: MFCD00024510
• PubChem SID: 162040241; 24873788
• PubChem CID: 98592

CALCULATED PROPERTIES

• Acid pKa: 3.0933235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80252737
• LogD (pH = 7.4): -1.8881177
• Log P: 1.5742899
• Molar Refractivity: 51.66 cm^3
• Polarizability: 19.19326 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C; 176-178 °C(lit.); 176-178°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: O2NC6H3-4-(CO2H)CO2CH3

DETAILS

Sigma Aldrich - 515000

Packaging
5 g in glass bottle