ethyl 2-nitrobenzoate

• ChemBase ID: 107179
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: CCOC(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3
• InChIKey: CPNMAYYYYSWTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-nitrobenzoate
• IUPAC Traditional name: ethyl 2-nitrobenzoate
• Synonyms: 2-Nitrobenzoic acid ethyl ester; Ethyl 2-nitrobenzoate; ETHYL o-NITROBENZOATE; 2-硝基苯甲酸乙酯

Database IDs

• CAS Number: 610-34-4
• EC Number: 210-220-0
• MDL Number: MFCD00014696
• Beilstein Number: 2050729
• Merck Index: 143832
• PubChem SID: 162092952
• PubChem CID: 69123

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: 18.527624 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30°C
• Boiling Point: 172-174°C/18mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05202844

MP Biomedicals Rare Chemical collection