2H-1,3-benzodioxole-4-carbaldehyde

• ChemBase ID: 80491
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: O1c2c(cccc2C=O)OC1
• Canonical SMILES: O=Cc1cccc2c1OCO2
• InChI: InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2
• InChIKey: QZMQKPGVXNSITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-4-carbaldehyde
• IUPAC Traditional name: 2H-1,3-benzodioxole-4-carbaldehyde
• Synonyms: 2,3-(Methylenedioxy)benzaldehyde; 4-Formyl-1,3-benzodioxole; 1,3-Benzodioxole-4-carboxaldehyde; 1,3-benzodioxole-4-carbaldehyde; Benzo[d][1,3]dioxole-4-carbaldehyde; 2H-1,3-benzodioxole-4-carbaldehyde; 1,3-Benzodioxole-4-carboxaldehyde; 2,3-(Methylenedioxy)benzaldehyde; 1,3-苯并二氧-4-甲醛; 2,3-(亚甲二氧基)苯甲醛

Database IDs

• CAS Number: 184360-97-2; 7797-83-3
• EC Number: 232-252-4
• MDL Number: MFCD00016902
• Beilstein Number: 125644
• PubChem SID: 24864302; 24884941; 162067611
• PubChem CID: 82264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3089817
• LogD (pH = 7.4): 1.3089817
• Log P: 1.3089817
• Molar Refractivity: 38.4089 cm^3
• Polarizability: 14.716505 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.); 34-36°C; 34-37 °C; 35 - 36°C
• Boiling Point: 80 °C/0.3 mmHg(lit.); 80°C/0.3mm
• Flash Point: 110 °C; 110°C; 230 °F
• Density: 1.312; 1.312 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 1.357

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6O3

DETAILS

Sigma Aldrich - 389889

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 66776

Other Notes
Building block; synthesis of various fused dioxoles1,2,3