4-nitrophenyl decanoate

• ChemBase ID: 134243
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: CCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H23NO4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3
• InChIKey: RRNKCSIEGPOIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl decanoate
• IUPAC Traditional name: 4-nitrophenyl decanoate
• Synonyms: 4-Nitrophenyl caprate; Decanoic acid 4-nitrophenyl ester; 4-Nitrophenyl decanoate

Database IDs

• CAS Number: 1956-09-8
• MDL Number: MFCD00057615
• Beilstein Number: 1915230
• PubChem SID: 162228520
• PubChem CID: 4427708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3330073
• LogD (pH = 7.4): 5.3330073
• Log P: 5.3330073
• Molar Refractivity: 81.349 cm^3
• Polarizability: 31.352898 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C