chloromethyl 4-methylphenyl carbonate

• ChemBase ID: 81834
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: O(C(=O)Oc1ccc(cc1)C)CCl
• Canonical SMILES: ClCOC(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C9H9ClO3/c1-7-2-4-8(5-3-7)13-9(11)12-6-10/h2-5H,6H2,1H3
• InChIKey: JIJGAYFHLLWZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00208107
• PubChem SID: 162068953
• PubChem CID: 572027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3269763
• LogD (pH = 7.4): 3.3269763
• Log P: 3.3269763
• Molar Refractivity: 48.4946 cm^3
• Polarizability: 19.100473 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true