chloromethyl 4-nitrophenyl carbonate

• ChemBase ID: 81839
• Molecular Formular: C8H6ClNO5
• Molecular Mass: 231.58994
• Monoisotopic Mass: 230.99344998
• SMILES: [N+](=O)(c1ccc(cc1)OC(=O)OCCl)[O-]
• Canonical SMILES: ClCOC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO5/c9-5-14-8(11)15-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
• InChIKey: PDTWCUYBIVJSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl 4-nitrophenyl carbonate
• IUPAC Traditional name: chloromethyl 4-nitrophenyl carbonate
• Synonyms: chloromethyl (4-nitrophenyl) carbonate

Database IDs

• MDL Number: MFCD00208111
• PubChem SID: 162068958
• PubChem CID: 2777826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.753539
• LogD (pH = 7.4): 2.753539
• Log P: 2.753539
• Molar Refractivity: 50.7781 cm^3
• Polarizability: 19.405123 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true