ethyl 4-nitrobenzoate

• ChemBase ID: 103423
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: CCOC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
• InChIKey: PHWSCBWNPZDYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-nitrobenzoate
• IUPAC Traditional name: ethyl-P-nitrobenzoate
• Synonyms: Ethyl 4-nitrobenzoate; ETHYL p-NITROBENZOATE; Ethyl-p-nitrobenzoate; 4-Nitrobenzoic acid ethyl ester; p-NITROBENZOIC ACID ETHYL ESTER; ethyl 4-nitrobenzoate; 对硝基苯甲酸乙酯; 4-硝基苯甲酸乙酯

Database IDs

• CAS Number: 99-77-4
• EC Number: 202-786-2
• MDL Number: MFCD00007351
• Beilstein Number: 1912879
• Merck Index: 143832
• PubChem SID: 162090381; 24886274
• PubChem CID: 7457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.273515
• LogD (pH = 7.4): 2.273515
• Log P: 2.273515
• Molar Refractivity: 49.1524 cm^3
• Polarizability: 18.524101 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 59°C; 55-58°C; 55-59 °C(lit.)
• Hydrophobicity(logP): 2.383

Safety Information

• RTECS: DH5600000
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Linear Formula: O2NC6H4CO2C2H5

DETAILS

MP Biomedicals - 02151751

Crystalline

MP Biomedicals - 05208845

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 72940

Packaging
100 g in poly bottle