methyl 3-nitrobenzoate

• ChemBase ID: 106805
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: COC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
• InChIKey: AXLYJLKKPUICKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitrobenzoate
• IUPAC Traditional name: methyl 3-nitrobenzoate
• Synonyms: Methyl 3-nitrobenzoate; METHYL m-NITROBENZOATE; methyl 3-nitrobenzoate; 3-Nitrobenzoic acid methyl ester; 3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 618-95-1
• EC Number: 210-573-0
• MDL Number: MFCD00007250
• Beilstein Number: 392449
• PubChem SID: 162089045; 24849585
• PubChem CID: 69260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9167069
• LogD (pH = 7.4): 1.9167069
• Log P: 1.9167069
• Molar Refractivity: 44.4038 cm^3
• Polarizability: 16.702332 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C; 78-80 °C(lit.)
• Boiling Point: 279 °C(lit.); 279°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: 98+%; 99%
• Linear Formula: O2NC6H4CO2CH3

DETAILS

MP Biomedicals - 05201465

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 155977

Packaging
100 g in poly bottle