4-bromophenyl chloromethyl carbonate

• ChemBase ID: 81835
• Molecular Formular: C8H6BrClO3
• Molecular Mass: 265.48844
• Monoisotopic Mass: 263.91888373
• SMILES: O(C(=O)Oc1ccc(cc1)Br)CCl
• Canonical SMILES: ClCOC(=O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrClO3/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,5H2
• InChIKey: PIVWEROEDCETAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenyl chloromethyl carbonate
• IUPAC Traditional name: 4-bromophenyl chloromethyl carbonate
• Synonyms: 4-bromophenyl chloromethyl carbonate

Database IDs

• MDL Number: MFCD00208110
• PubChem SID: 162068954
• PubChem CID: 2777823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5823076
• LogD (pH = 7.4): 3.5823076
• Log P: 3.5823076
• Molar Refractivity: 51.0762 cm^3
• Polarizability: 20.361254 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true