8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

• ChemBase ID: 244380
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c12c(cc(cc1Cl)C=O)OCCO2
• Canonical SMILES: O=Cc1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C9H7ClO3/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-5H,1-2H2
• InChIKey: QNMGAQWLVFYMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• IUPAC Traditional name: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• Synonyms: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

Database IDs

• MDL Number: MFCD06380367
• PubChem SID: 164300290
• PubChem CID: 4961774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8029253
• LogD (pH = 7.4): 1.8029253
• Log P: 1.8029253
• Molar Refractivity: 48.4042 cm^3
• Polarizability: 18.49935 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%