3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

• ChemBase ID: 101543
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(C=O)cccc2CCCO1
• Canonical SMILES: O=Cc1cccc2c1OCCC2
• InChI: InChI=1S/C10H10O2/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h1,3-4,7H,2,5-6H2
• InChIKey: ZYKTXRDSAFQAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
• Synonyms: chroman-8-carbaldehyde

Database IDs

• CAS Number: 327183-32-4
• MDL Number: MFCD12198125
• PubChem SID: 162088578
• PubChem CID: 22265336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0125341
• LogD (pH = 7.4): 2.0125341
• Log P: 2.0125341
• Molar Refractivity: 47.0158 cm^3
• Polarizability: 17.616062 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%