3,4-dihydro-2H-1-benzopyran-6-carbaldehyde

• ChemBase ID: 18831
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(OCCC2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C10H10O2/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h3-4,6-7H,1-2,5H2
• InChIKey: YIHDTNNFJDJYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-carbaldehyde
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-carbaldehyde
• Synonyms: 3,4-Dihydro-2H-chromene-6-carboxaldehyde; Chroman-6-carboxaldehyde; Chroman-6-carbaldehyde

Database IDs

• CAS Number: 55745-97-6
• MDL Number: MFCD08146589
• PubChem SID: 160982138
• PubChem CID: 6504215

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: 17.613565 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-104°C/0.6mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%