chloromethyl naphthalen-2-yl carbonate

• ChemBase ID: 81840
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: O(C(=O)Oc1ccc2ccccc2c1)CCl
• Canonical SMILES: ClCOC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9ClO3/c13-8-15-12(14)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
• InChIKey: BXTXTJCMWUKOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl naphthalen-2-yl carbonate
• IUPAC Traditional name: chloromethyl naphthalen-2-yl carbonate
• Synonyms: chloromethyl (2-naphthyl) carbonate

Database IDs

• MDL Number: MFCD00208112
• PubChem SID: 162068959
• PubChem CID: 2777828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8030317
• LogD (pH = 7.4): 3.8030317
• Log P: 3.8030317
• Molar Refractivity: 59.9036 cm^3
• Polarizability: 24.768057 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true