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

• ChemBase ID: 113146
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c1(c2c(cc(c1)Cl)COCO2)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
• InChIKey: PEASTDAKRGECGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• IUPAC Traditional name: 6-chloro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• Synonyms: 6-Chloro-4H-1,3-benzodioxine-8-carbaldehyde; 6-chloro-4H-benzo[d][1,3]dioxine-8-carbaldehyde

Database IDs

• CAS Number: 63944-31-0
• MDL Number: MFCD00805987
• PubChem SID: 162098321
• PubChem CID: 3973413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9464743
• LogD (pH = 7.4): 1.9464743
• Log P: 1.9464743
• Molar Refractivity: 48.3176 cm^3
• Polarizability: 18.481113 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.299

Product Information

• Purity: 95+%