methyl 4-nitrobenzoate

• ChemBase ID: 110715
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: COC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
• InChIKey: YOJAHJGBFDPSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitrobenzoate
• IUPAC Traditional name: methyl P-nitrobenzoate
• Synonyms: Methyl 4-nitrobenzoate; METHYL p-NITROBENZOATE; 4-Nitrobenzoic acid methyl ester; 对硝基苯甲酸甲酯; 4-硝基苯甲酸甲酯

Database IDs

• CAS Number: 619-50-1
• EC Number: 210-599-2
• MDL Number: MFCD00007350
• Beilstein Number: 1912198
• PubChem SID: 162096969; 24886276
• PubChem CID: 12083

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: 16.702728 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C; 94-96 °C(lit.); 95-97°C

Safety Information

• RTECS: DH5775000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Linear Formula: O2NC6H4CO2CH3

DETAILS

MP Biomedicals - 05216021

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 72962

Packaging
100 g in poly bottle