1-chloroethyl cyclohexyl carbonate

• ChemBase ID: 291765
• Molecular Formular: C9H15ClO3
• Molecular Mass: 206.6666
• Monoisotopic Mass: 206.07097202
• SMILES: O=C(OC(Cl)C)OC1CCCCC1
• Canonical SMILES: CC(OC(=O)OC1CCCCC1)Cl
• InChI: InChI=1S/C9H15ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
• InChIKey: ONZWFHWHTYZZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroethyl cyclohexyl carbonate
• IUPAC Traditional name: 1-chloroethyl cyclohexyl carbonate
• Synonyms: 1-Chloroethyl Cyclohexyl Carbonate (JCC-2); 1-Chloroethyl cyclohexyl carbonate; 1-氯乙基环己基碳酸酯

Database IDs

• CAS Number: 99464-83-2
• MDL Number: MFCD04038149
• PubChem SID: 180677296
• PubChem CID: 11229529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1843998
• LogD (pH = 7.4): 3.1843998
• Log P: 3.1843998
• Molar Refractivity: 49.5323 cm^3
• Polarizability: 19.948927 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%