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

• ChemBase ID: 139564
• Molecular Formular: C8H5BrO3
• Molecular Mass: 229.0275
• Monoisotopic Mass: 227.94220602
• SMILES: c1cc(c(c2c1OCO2)C=O)Br
• Canonical SMILES: O=Cc1c(Br)ccc2c1OCO2
• InChI: InChI=1S/C8H5BrO3/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-3H,4H2
• InChIKey: RVCGOVWXRXITJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72744-54-8
• MDL Number: MFCD02069012
• PubChem SID: 24881689; 162233812
• PubChem CID: 11031640

CALCULATED PROPERTIES

• Polarizability: 17.69811 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
• Log P: 2.0777342
• Molar Refractivity: 46.0317 cm^3

PROPERTIES

Physical Property

• Melting Point: 162-166 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H5BrO3

DETAILS

Sigma Aldrich - 597376

Packaging
1 g in glass bottle