2-(chloromethyl)-2-methyloxirane

• ChemBase ID: 81158
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: O1C(C1)(CCl)C
• Canonical SMILES: CC1(CCl)CO1
• InChI: InChI=1S/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3
• InChIKey: VVHFXJOCUKBZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-2-methyloxirane
• IUPAC Traditional name: 2-(chloromethyl)-2-methyloxirane
• Synonyms: 2-(chloromethyl)-2-methyloxirane; 2-(Chloromethyl)-2-methyloxirane; 3-Chloro-2-methyl-1,2-propenoxide

Database IDs

• CAS Number: 598-09-4
• MDL Number: MFCD00052487
• PubChem SID: 162068277
• PubChem CID: 95220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9578581
• LogD (pH = 7.4): 0.9578581
• Log P: 0.9578581
• Molar Refractivity: 24.6952 cm^3
• Polarizability: 9.937431 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/40mm
• Hydrophobicity(logP): 0.979

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%