2-nitrophenyl butanoate

• ChemBase ID: 108722
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: CCCC(=O)Oc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14/h3-4,6-7H,2,5H2,1H3
• InChIKey: DMBLCROMMOZRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl butanoate
• IUPAC Traditional name: 2-nitrophenyl butanoate
• Synonyms: o-NITROPHENYL-N-BUTYRATE; 2-Nitrophenyl butyrate

Database IDs

• CAS Number: 2487-26-5
• MDL Number: MFCD00036217
• PubChem SID: 162094178
• PubChem CID: 75600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6655955
• LogD (pH = 7.4): 2.6655955
• Log P: 2.6655955
• Molar Refractivity: 52.7388 cm^3
• Polarizability: 20.358784 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05208495

MP Biomedicals Rare Chemical collection