2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

• ChemBase ID: 101072
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12c(C=O)cccc1OCCO2
• Canonical SMILES: O=Cc1cccc2c1OCCO2
• InChI: InChI=1S/C9H8O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,6H,4-5H2
• InChIKey: BJXUCBAQZJITKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
• Synonyms: 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

Database IDs

• CAS Number: 29668-43-7
• MDL Number: MFCD00239451
• PubChem SID: 162087019
• PubChem CID: 2795033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1988807
• LogD (pH = 7.4): 1.1988807
• Log P: 1.1988807
• Molar Refractivity: 43.5994 cm^3
• Polarizability: 16.550568 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%; 97%