ethyl 3-chlorobenzoate

• ChemBase ID: 287229
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(OCC)c1cccc(Cl)c1
• Canonical SMILES: CCOC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: LVFRSNCBCHABAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chlorobenzoate
• IUPAC Traditional name: ethyl 3-chlorobenzoate
• Synonyms: Ethyl 3-chlorobenzoate; 3-Chlorobenzoic acid ethyl ester; Ethyl 3-chlorobenzoate; 3-氯苯甲酸乙酯

Database IDs

• CAS Number: 1128-76-3
• EC Number: 214-441-3
• MDL Number: MFCD00013634
• Beilstein Number: 2045877
• PubChem SID: 180672760
• PubChem CID: 70785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9375753
• LogD (pH = 7.4): 2.9375753
• Log P: 2.9375753
• Molar Refractivity: 47.6367 cm^3
• Polarizability: 18.474508 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/13mm
• Density: 1.186
• Refractive Index: 1.5210

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 98+%