butyl 1-chloroethyl carbonate

• ChemBase ID: 249044
• Molecular Formular: C7H13ClO3
• Molecular Mass: 180.62932
• Monoisotopic Mass: 180.05532196
• SMILES: C(=O)(OC(Cl)C)OCCCC
• Canonical SMILES: CCCCOC(=O)OC(Cl)C
• InChI: InChI=1S/C7H13ClO3/c1-3-4-5-10-7(9)11-6(2)8/h6H,3-5H2,1-2H3
• InChIKey: WQRYMQHLFDVPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 1-chloroethyl carbonate
• IUPAC Traditional name: butyl 1-chloroethyl carbonate
• Synonyms: butyl 1-chloroethyl carbonate

Database IDs

• MDL Number: MFCD20623328
• PubChem SID: 164304954
• PubChem CID: 13506642

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7090282
• Log P: 2.7090282
• Molar Refractivity: 42.3917 cm^3
• Polarizability: 17.011963 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7090282

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%