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

• ChemBase ID: 11117
• Molecular Formular: C8H5BrO3
• Molecular Mass: 229.0275
• Monoisotopic Mass: 227.94220602
• SMILES: c1(c(cc2c(c1)OCO2)Br)C=O
• Canonical SMILES: O=Cc1cc2OCOc2cc1Br
• InChI: InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
• InChIKey: CSQUXTSIDQURDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-bromo-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-Bromo-1,3-benzodioxole-5-carboxaldehyde; 2-Bromo-4,5-methylenedioxybenzaldehyde; 6-Bromopiperonal; 6-Bromo-1,3-benzodioxole-5-carbaldehyde; 6-Bromopiperonal; 6-Bromo-1,3-benzodioxole-5-carboxaldehyde; 6-Bromo-1,3-benzodioxole-5-carboxaldehyde; 6-溴胡椒醛; 6-溴胡椒醛; 6-溴-1,3-苯并二氧杂环戊二烯-5-甲醛

Database IDs

• CAS Number: 15930-53-7
• MDL Number: MFCD00022952
• PubChem SID: 24880069; 160974424
• PubChem CID: 95062

CALCULATED PROPERTIES

• Log P: 2.0777342
• Molar Refractivity: 46.0317 cm^3
• Polarizability: 17.695839 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0777342
• LogD (pH = 7.4): 2.0777342

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 127-130°C; 128-132 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: TO1576250
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: C6H2BrCHOCH2O2

DETAILS

Sigma Aldrich - 563013

Packaging
10 g in glass bottle