2-(chloromethyl)-4,5-dimethyl-3,6-dihydro-2H-pyran

• ChemBase ID: 245937
• Molecular Formular: C8H13ClO
• Molecular Mass: 160.64122
• Monoisotopic Mass: 160.06549272
• SMILES: C1(=C(COC(C1)CCl)C)C
• Canonical SMILES: CC1=C(C)COC(C1)CCl
• InChI: InChI=1S/C8H13ClO/c1-6-3-8(4-9)10-5-7(6)2/h8H,3-5H2,1-2H3
• InChIKey: FTWQHRQBNMWCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,5-dimethyl-3,6-dihydro-2H-pyran
• IUPAC Traditional name: 2-(chloromethyl)-4,5-dimethyl-3,6-dihydro-2H-pyran
• Synonyms: 2-(chloromethyl)-4,5-dimethyl-3,6-dihydro-2H-pyran

Database IDs

• CAS Number: 98559-77-4
• MDL Number: MFCD06660773
• PubChem SID: 164301847
• PubChem CID: 4961886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9798808
• LogD (pH = 7.4): 1.9798808
• Log P: 1.9798808
• Molar Refractivity: 43.6946 cm^3
• Polarizability: 17.00884 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%