chloromethyl 4-chlorophenyl carbonate

• ChemBase ID: 81837
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: O(C(=O)Oc1ccc(cc1)Cl)CCl
• Canonical SMILES: ClCOC(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-12-8(11)13-7-3-1-6(10)2-4-7/h1-4H,5H2
• InChIKey: SYPJPQUKKYSYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00208108
• PubChem SID: 162068956
• PubChem CID: 2777825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4175997
• LogD (pH = 7.4): 3.4175997
• Log P: 3.4175997
• Molar Refractivity: 48.2582 cm^3
• Polarizability: 19.299105 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true