benzyl 4-nitrophenyl carbonate

• ChemBase ID: 145474
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: c1ccc(cc1)COC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
• InChIKey: QIXRWIVDBZJDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-nitrophenyl carbonate
• IUPAC Traditional name: benzyl 4-nitrophenyl carbonate
• Synonyms: Benzyl 4-nitrophenyl carbonate; 4-硝基苯基碳酸苄酯

Database IDs

• CAS Number: 13795-24-9
• MDL Number: MFCD00007323
• PubChem SID: 24856779; 162239679
• PubChem CID: 83737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8642552
• LogD (pH = 7.4): 3.8642552
• Log P: 3.8642552
• Molar Refractivity: 70.7513 cm^3
• Polarizability: 26.938969 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: O2NC6H4OCO2CH2C6H5

DETAILS

Sigma Aldrich - 277673

Packaging
5 g in glass bottle