4-nitrophenyl octadecanoate

• ChemBase ID: 109417
• Molecular Formular: C24H39NO4
• Molecular Mass: 405.57076
• Monoisotopic Mass: 405.28790873
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-20-18-22(19-21-23)25(27)28/h18-21H,2-17H2,1H3
• InChIKey: HAIZAZONHOVLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl octadecanoate
• IUPAC Traditional name: 4-nitrophenyl octadecanoate
• Synonyms: P-NITROPHENYL STEARATE; 4-Nitrophenyl octadecanoate; Octadecanoic acid 4-nitrophenyl ester; 4-Nitrophenyl stearate

Database IDs

• CAS Number: 14617-86-8
• MDL Number: MFCD00047733
• Beilstein Number: 2013000
• PubChem SID: 24897653; 162095165
• PubChem CID: 4386004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.889557
• LogD (pH = 7.4): 8.889557
• Log P: 8.889557
• Molar Refractivity: 118.157 cm^3
• Polarizability: 46.073315 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 19
• 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

DETAILS

MP Biomedicals - 05210949

MP Biomedicals Rare Chemical collection