2-(3-chlorophenyl)oxirane

• ChemBase ID: 284319
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O1C(C1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1CO1
• InChI: InChI=1S/C8H7ClO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2
• InChIKey: YVMKRPGFBQGEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)oxirane
• IUPAC Traditional name: 2-(3-chlorophenyl)oxirane
• Synonyms: 2-(3-chlorophenyl)oxirane

Database IDs

• MDL Number: MFCD01656983
• PubChem SID: 180669850
• PubChem CID: 155613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3413093
• LogD (pH = 7.4): 2.3413093
• Log P: 2.3413093
• Molar Refractivity: 40.1311 cm^3
• Polarizability: 15.834716 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%