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

• ChemBase ID: 30254
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c12c(OCO2)cc(cc1OC)C=O
• Canonical SMILES: COc1cc(C=O)cc2c1OCO2
• InChI: InChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
• InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 7-methoxy-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 7-Methoxy-benzo[1,3]dioxole-5-carbaldehyde; 7-Methoxy-1,3-benzodioxole-5-carboxaldehyde; 3-Methoxy-4,5-(methylenedioxy)benzaldehyde; 5-Methoxypiperonal; 7-methoxybenzo[d][1,3]dioxole-5-carbaldehyde; 5-甲氧基3,4-亚甲二氧基苯甲醛

Database IDs

• CAS Number: 5780-07-4
• EC Number: 227-304-8
• MDL Number: MFCD00016900
• Beilstein Number: 384077
• PubChem SID: 160993561
• PubChem CID: 22016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1513103
• LogD (pH = 7.4): 1.1513103
• Log P: 1.1513103
• Molar Refractivity: 44.8721 cm^3
• Polarizability: 17.265612 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-132°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds