ethyl 4-chlorobenzoate

• ChemBase ID: 123386
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(c1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: RWBYCMPOFNRISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorobenzoate
• IUPAC Traditional name: ethyl 4-chlorobenzoate
• Synonyms: ethyl 4-chlorobenzoate; 4-Chlorobenzoic acid ethyl ester; Ethyl 4-chlorobenzoate; 4-氯苯甲酸乙酯

Database IDs

• CAS Number: 7335-27-5
• EC Number: 230-844-7
• MDL Number: MFCD00013645
• Beilstein Number: 2045882
• PubChem SID: 162217739
• PubChem CID: 81785

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: 18.478504 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237-239°C
• Density: 1.18
• Refractive Index: 1.5240

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95+%; 98+%