4-nitrophenyl hexanoate

• ChemBase ID: 153552
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
• InChIKey: OLRXUEYZKCCEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl hexanoate
• IUPAC Traditional name: 4-nitrophenyl hexanoate
• Synonyms: 4-Nitrophenyl hexanoate; p-Nitrophenyl caproate; Caproic acid p-nitrophenyl ester; 4-Nitrophenyl hexanoate

Database IDs

• CAS Number: 7780-14-5; 956-75-2
• MDL Number: MFCD00056111
• Beilstein Number: 5033817
• PubChem SID: 162247691
• PubChem CID: 567162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5547328
• LogD (pH = 7.4): 3.5547328
• Log P: 3.5547328
• Molar Refractivity: 61.9408 cm^3
• Polarizability: 24.013992 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow liquid

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C12H15NO4