ethyl 2-chlorobenzoate

• ChemBase ID: 78739
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1c(cccc1)Cl)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H9ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: RETLCWPMLJPOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chlorobenzoate
• IUPAC Traditional name: ethyl 2-chlorobenzoate
• Synonyms: ethyl 2-chlorobenzoate; 2-Chlorobenzoic acid ethyl ester; Ethyl 2-chlorobenzoate; 2-氯苯甲酸乙酯

Database IDs

• CAS Number: 7335-25-3
• EC Number: 230-842-6
• MDL Number: MFCD00016338
• Beilstein Number: 2207359
• PubChem SID: 162043502; 24877920
• PubChem CID: 81783

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: 18.493105 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241-243 °C(lit.); 243°C
• Flash Point: >110°C(230°F)
• Density: 1.18 g/mL at 25 °C(lit.); 1.194
• Refractive Index: 1.5240; n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H4CO2C2H5