2-methyl-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 276394
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O1c2c(CCC1C)cccc2
• Canonical SMILES: CC1CCc2c(O1)cccc2
• InChI: InChI=1S/C10H12O/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-5,8H,6-7H2,1H3
• InChIKey: KGALVPYTKQIBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 2-methyl-3,4-dihydro-2H-1-benzopyran
• Synonyms: 2-methyl-3,4-dihydro-2H-1-benzopyran

Database IDs

• MDL Number: MFCD19382175
• PubChem SID: 164332304
• PubChem CID: 380149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7166069
• LogD (pH = 7.4): 2.7166069
• Log P: 2.7166069
• Molar Refractivity: 44.8506 cm^3
• Polarizability: 17.57782 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%