4-nitrophenyl propanoate

• ChemBase ID: 92178
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1ccc(cc1)OC(=O)CC)[O-]
• Canonical SMILES: CCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3
• InChIKey: DCQWRDUXRZSWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl propanoate
• IUPAC Traditional name: 4-nitrophenyl propanoate
• Synonyms: 4-Nitrophenyl propionate; Propionic acid 4-nitrophenyl ester; p-NITROPHENYL PROPIONATE; 4-Nitrophenyl propionate

Database IDs

• CAS Number: 1956-06-5
• EC Number: 217-795-7
• MDL Number: MFCD00024664
• PubChem SID: 162078876
• PubChem CID: 74777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.221027
• LogD (pH = 7.4): 2.221027
• Log P: 2.221027
• Molar Refractivity: 49.142 cm^3
• Polarizability: 18.530102 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant

DETAILS

MP Biomedicals - 02102470

White crystals