3,4-dibromothiophene-2,5-dicarbaldehyde

• ChemBase ID: 141691
• Molecular Formular: C6H2Br2O2S
• Molecular Mass: 297.95188
• Monoisotopic Mass: 295.8142243
• SMILES: C(=O)c1c(c(c(s1)C=O)Br)Br
• Canonical SMILES: O=Cc1sc(c(c1Br)Br)C=O
• InChI: InChI=1S/C6H2Br2O2S/c7-5-3(1-9)11-4(2-10)6(5)8/h1-2H
• InChIKey: UIIQKZFRHPLSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromothiophene-2,5-dicarbaldehyde
• IUPAC Traditional name: 3,4-dibromothiophene-2,5-dicarbaldehyde
• Synonyms: 3,4-Dibromothiophene-2,5-dicarboxaldehyde; 3,4-二溴噻吩-2,5-二甲醛

Database IDs

• CAS Number: 25373-20-0
• MDL Number: MFCD11656162
• PubChem SID: 162235925
• PubChem CID: 11266492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9810765
• LogD (pH = 7.4): 2.9810765
• Log P: 2.9810765
• Molar Refractivity: 51.1456 cm^3
• Polarizability: 19.122427 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2Br2O2S

DETAILS

Sigma Aldrich - 696722

Packaging
1 g in glass bottle