4-nitrophenyl hexadecanoate

• ChemBase ID: 102263
• Molecular Formular: C22H35NO4
• Molecular Mass: 377.5176
• Monoisotopic Mass: 377.25660861
• SMILES: CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3
• InChIKey: LVZSQWIWCANHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl hexadecanoate
• IUPAC Traditional name: 4-nitrophenyl hexadecanoate
• Synonyms: p-Nitrophenyl palmitate; 4-Nitrophenyl palmitate; 4-Nitrophenyl hexadecanoate; Palmitic acid 4-nitrophenyl ester; Hexadecanoic acid 4-nitrophenyl ester; 4-Nitrophenyl palmitate; p-NITROPHENYLPALMITATE; 4-硝基苯基棕榈酸酯

Database IDs

• CAS Number: 1492-30-4
• EC Number: 216-084-9
• MDL Number: MFCD00047732
• Beilstein Number: 1891754
• PubChem SID: 162088759; 24897590
• PubChem CID: 73891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.00042
• LogD (pH = 7.4): 8.00042
• Log P: 8.00042
• Molar Refractivity: 107.9508 cm^3
• Polarizability: 42.389954 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65-66°C

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 否
• 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

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 02100882

Crystalline