6-methyl-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 16620
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12c(cc(c(c1)C=O)C)OCO2
• Canonical SMILES: O=Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C9H8O3/c1-6-2-8-9(12-5-11-8)3-7(6)4-10/h2-4H,5H2,1H3
• InChIKey: XEVMQFARCBZBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-methyl-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-methyl-1,3-benzodioxole-5-carbaldehyde; 6-Methyl-1,3-benzodioxole-5-carbaldehyde; 6-Methyl-benzo[1,3]dioxole-5-carbaldehyde

Database IDs

• CAS Number: 58343-54-7
• MDL Number: MFCD04041885
• PubChem SID: 160979927
• PubChem CID: 3146242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8224031
• LogD (pH = 7.4): 1.8224031
• Log P: 1.8224031
• Molar Refractivity: 43.4501 cm^3
• Polarizability: 16.471714 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H8O3

DETAILS

Sigma Aldrich - CBR00442

Other Notes
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Legal Information
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