ethyl 3-(chloromethyl)benzoate

• ChemBase ID: 88836
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: O=C(c1cc(ccc1)CCl)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)CCl
• InChI: InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
• InChIKey: ZJNVMXXFCNKXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chloromethyl)benzoate
• IUPAC Traditional name: ethyl 3-(chloromethyl)benzoate
• Synonyms: 3-(Ethoxycarbonyl)benzyl chloride; Ethyl 3-(chloromethyl)benzoate

Database IDs

• CAS Number: 54589-54-7
• MDL Number: MFCD06200832
• PubChem SID: 162075734
• PubChem CID: 14812190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9207728
• LogD (pH = 7.4): 2.9207728
• Log P: 2.9207728
• Molar Refractivity: 52.6988 cm^3
• Polarizability: 20.257406 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165°C/25mm
• Density: 1.17

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%