methyl 2-nitrobenzoate

• ChemBase ID: 78906
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1ccccc1C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5H,1H3
• InChIKey: AOXPHVNMBPFOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-nitrobenzoate
• IUPAC Traditional name: methyl 2-nitrobenzoate
• Synonyms: Methyl 2-nitrobenzoate; Methyl 2-nitrobenzoate; METHYL o-NITROBENZOATE; 2-Nitrobenzoic acid methyl ester; 2-硝基苯甲酸甲酯

Database IDs

• CAS Number: 606-27-9
• EC Number: 210-111-8
• MDL Number: MFCD00007136
• Beilstein Number: 2050101
• PubChem SID: 24849583; 162043669
• PubChem CID: 69072

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: 16.706211 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.); -13°C; -13°C
• Boiling Point: 104-106 °C/0.1 mmHg(lit.); 104-106°C/0.1mm; 275^0
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.28 g/mL at 25 °C(lit.); 1.280; 1.285
• Refractive Index: 1.5350; 1.5430; n20/D 1.534(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是

Product Information

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

DETAILS

MP Biomedicals - 05216062

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 155969

Packaging
25 g in glass bottle