2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]oxirane

• ChemBase ID: 234777
• Molecular Formular: C13H17ClO2
• Molecular Mass: 240.72588
• Monoisotopic Mass: 240.09170746
• SMILES: O1C(C1)COc1c(cc(c(c1)C)Cl)C(C)C
• Canonical SMILES: CC(c1cc(Cl)c(cc1OCC1CO1)C)C
• InChI: InChI=1S/C13H17ClO2/c1-8(2)11-5-12(14)9(3)4-13(11)16-7-10-6-15-10/h4-5,8,10H,6-7H2,1-3H3
• InChIKey: LOUYYWUVONZCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-(4-chloro-2-isopropyl-5-methylphenoxymethyl)oxirane
• Synonyms: 2-[(4-chloro-2-isopropyl-5-methylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD06655048
• PubChem SID: 164290687
• PubChem CID: 3870904

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.019316
• LogD (pH = 7.4): 4.019316
• Log P: 4.019316
• Molar Refractivity: 65.3027 cm^3
• Polarizability: 25.564507 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 4.007

Product Information

• Purity: 95%