propan-2-yl 4-(chloromethyl)benzoate

• ChemBase ID: 241268
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(OC(C)C)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)OC(C)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)14-11(13)10-5-3-9(7-12)4-6-10/h3-6,8H,7H2,1-2H3
• InChIKey: NWGIOTOSMYVEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(chloromethyl)benzoate
• IUPAC Traditional name: isopropyl 4-(chloromethyl)benzoate
• Synonyms: propan-2-yl 4-(chloromethyl)benzoate

Database IDs

• MDL Number: MFCD20527442
• PubChem SID: 164297178
• PubChem CID: 20035448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3373477
• LogD (pH = 7.4): 3.3373477
• Log P: 3.3373477
• Molar Refractivity: 57.1176 cm^3
• Polarizability: 22.092974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.511

Product Information

• Purity: 95%