methyl 4-(2-chloroethoxy)benzoate

• ChemBase ID: 17925
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(C(=O)OC)ccc(cc1)OCCCl
• Canonical SMILES: ClCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H11ClO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5H,6-7H2,1H3
• InChIKey: SRSRGGYRIOZFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chloroethoxy)benzoate
• IUPAC Traditional name: methyl 4-(2-chloroethoxy)benzoate
• Synonyms: 4-(2-Chloro-ethoxy)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD06203953
• PubChem SID: 160981232
• PubChem CID: 6485431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4835413
• LogD (pH = 7.4): 2.4835413
• Log P: 2.4835413
• Molar Refractivity: 53.8898 cm^3
• Polarizability: 20.97211 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false