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

• ChemBase ID: 101144
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O1c2c(CC(C1)CO)cccc2
• Canonical SMILES: OCC1COc2c(C1)cccc2
• InChI: InChI=1S/C10H12O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-4,8,11H,5-7H2
• InChIKey: UPDSWAQIQZFOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76727-28-1
• MDL Number: MFCD04972641
• PubChem SID: 162087888
• PubChem CID: 2795460

CALCULATED PROPERTIES

• Acid pKa: 15.386651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2698827
• LogD (pH = 7.4): 1.2698827
• Log P: 1.2698827
• Molar Refractivity: 46.7333 cm^3
• Polarizability: 18.181374 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%