ethyl 3-nitrobenzoate

• ChemBase ID: 52436
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1cc(ccc1)[N+](=O)[O-])OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
• InChIKey: MKBIJCPQTPFQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-nitrobenzoate
• IUPAC Traditional name: ethyl-M-nitrobenzoate
• Synonyms: Ethyl 3-nitrobenzoate; ETHYL m-NITROBENZOATE; 3-Nitrobenzoic acid ethyl ester; Ethyl 3-nitrobenzoate; 3-硝基苯甲酸乙酯

Database IDs

• CAS Number: 618-98-4
• EC Number: 210-574-6
• MDL Number: MFCD00014702
• Beilstein Number: 1912880
• Merck Index: 143832
• PubChem SID: 162057199
• PubChem CID: 69261

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: 18.5237 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C; 41-42°C
• Boiling Point: 297-298°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 98+%; 99%

DETAILS

MP Biomedicals - 05202861

MP Biomedicals Rare Chemical collection