2,4-dichlorophenyl ethyl carbonate

• ChemBase ID: 41371
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: C(=O)(Oc1c(cc(cc1)Cl)Cl)OCC
• Canonical SMILES: CCOC(=O)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-2-13-9(12)14-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3
• InChIKey: FZPDXWVJKNHDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl ethyl carbonate
• IUPAC Traditional name: 2,4-dichlorophenyl ethyl carbonate
• Synonyms: 2,4-Dichlorophenyl ethyl carbonate

Database IDs

• CAS Number: 22876-28-4
• MDL Number: MFCD08056625
• PubChem SID: 162046134
• PubChem CID: 349591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7646952
• LogD (pH = 7.4): 3.7646952
• Log P: 3.7646952
• Molar Refractivity: 53.1722 cm^3
• Polarizability: 21.176966 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%