3,5-bis(chloromethyl)-4-methylphenyl acetate

• ChemBase ID: 89846
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: ClCc1c(c(cc(c1)OC(=O)C)CCl)C
• Canonical SMILES: ClCc1cc(OC(=O)C)cc(c1C)CCl
• InChI: InChI=1S/C11H12Cl2O2/c1-7-9(5-12)3-11(15-8(2)14)4-10(7)6-13/h3-4H,5-6H2,1-2H3
• InChIKey: FVGIYXWNCQREFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(chloromethyl)-4-methylphenyl acetate
• IUPAC Traditional name: 3,5-bis(chloromethyl)-4-methylphenyl acetate
• Synonyms: 2,6-Bis(chloromethyl)-4-cresyl acetate

Database IDs

• MDL Number: MFCD03094673
• PubChem SID: 162076701
• PubChem CID: 44119618

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2684124
• LogD (pH = 7.4): 3.2684124
• Log P: 3.2684124
• Molar Refractivity: 61.9654 cm^3
• Polarizability: 23.888046 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• Storage Warning: Irritant