methyl 4-(2-chloroethyl)benzoate

• ChemBase ID: 236584
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(c1ccc(cc1)CCCl)OC
• Canonical SMILES: ClCCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H11ClO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7H2,1H3
• InChIKey: KOLIWBZDVYITNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chloroethyl)benzoate
• IUPAC Traditional name: methyl 4-(2-chloroethyl)benzoate
• Synonyms: methyl 4-(2-chloroethyl)benzoate

Database IDs

• MDL Number: MFCD20624127
• PubChem SID: 164292494
• PubChem CID: 22098587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.852626
• LogD (pH = 7.4): 2.852626
• Log P: 2.852626
• Molar Refractivity: 52.7052 cm^3
• Polarizability: 20.184282 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%