2-nitrophenyl octanoate

• ChemBase ID: 130962
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H19NO4/c1-2-3-4-5-6-11-14(16)19-13-10-8-7-9-12(13)15(17)18/h7-10H,2-6,11H2,1H3
• InChIKey: JVGMTJWLAKQHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl octanoate
• IUPAC Traditional name: 2-nitrophenyl octanoate
• Synonyms: Caprylic acid o-nitrophenyl ester; 2-Nitrophenyl octanoate

Database IDs

• CAS Number: 104809-25-8
• PubChem SID: 162225240
• PubChem CID: 22991743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.44387
• LogD (pH = 7.4): 4.44387
• Log P: 4.44387
• Molar Refractivity: 72.147 cm^3
• Polarizability: 27.684256 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow

Safety Information

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