7-chloro-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 30043
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: c12c(OCO2)cc(cc1Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C8H5ClO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
• InChIKey: SFBUWLLIFJURHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 7-chloro-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 7-Chloro-benzo[1,3]dioxole-5-carbaldehyde; 7-chlorobenzo[d][1,3]dioxole-5-carbaldehyde; 7-chloro-1,3-benzodioxole-5-carbaldehyde

Database IDs

• CAS Number: 88525-51-3
• MDL Number: MFCD01124865
• PubChem SID: 160993350
• PubChem CID: 676492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9130263
• LogD (pH = 7.4): 1.9130263
• Log P: 1.9130263
• Molar Refractivity: 43.2137 cm^3
• Polarizability: 16.67659 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%