ethyl 3,5-dichlorobenzoate

• ChemBase ID: 78539
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O(C(=O)c1cc(cc(c1)Cl)Cl)CC
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: JRLNLVFPSMDPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dichlorobenzoate
• IUPAC Traditional name: ethyl 3,5-dichlorobenzoate
• Synonyms: 5-(Ethoxycarbonyl)-1,3-dichlorobenzene; Ethyl 3,5-dichlorobenzoate 97%; ethyl 3,5-dichlorobenzoate

Database IDs

• CAS Number: 91085-56-2
• MDL Number: MFCD00221467
• PubChem SID: 162043302
• PubChem CID: 2736404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.54162
• LogD (pH = 7.4): 3.54162
• Log P: 3.54162
• Molar Refractivity: 52.4415 cm^3
• Polarizability: 20.406881 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-36°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%