2,5-dibromothiophene

• ChemBase ID: 8736
• Molecular Formular: C4H2Br2S
• Molecular Mass: 241.93168
• Monoisotopic Mass: 239.82439506
• SMILES: c1cc(sc1Br)Br
• Canonical SMILES: Brc1ccc(s1)Br
• InChI: InChI=1S/C4H2Br2S/c5-3-1-2-4(6)7-3/h1-2H
• InChIKey: KBVDUUXRXJTAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromothiophene
• IUPAC Traditional name: 2,5-dibromothiophene
• Synonyms: 2,5-Dibromothiophene 97%; 2,5-Dibromothiophene; 2,5-Dibromothiophene; 2,5-Dibromo-thiophene; NSC 4488; 2,5-二溴噻吩

Database IDs

• CAS Number: 3141-27-3
• EC Number: 221-547-3
• MDL Number: MFCD00005420
• Beilstein Number: 109899
• PubChem SID: 160972043; 24846807
• PubChem CID: 18453

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.623185
• LogD (pH = 7.4): 3.623185
• Log P: 3.623185
• Molar Refractivity: 36.7292 cm^3
• Polarizability: 15.183446 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Liquid
• Melting Point: -6 °C(lit.); -6°C; -6°C
• Boiling Point: 210-212°C; 210-212°C; 211 °C(lit.); 211°C
• Flash Point: 210.2 °F; 99 °C; 99°C; 99°C(210°F)
• Density: 2.147; 2.147 g/mL at 25 °C(lit.); 2.150
• Refractive Index: 1.6290; n20/D 1.629(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic/Irritant/Mutagenic/Light Sensitive/Keep Cold
• European Hazard Symbols: Highly toxic (T+); Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 28-36/37/38-43-68; 36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H315-H319-H317-H335-H341; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C4H2Br2S

DETAILS

MP Biomedicals - 05212977

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108472

Packaging
25, 100 g in glass bottle

REFERENCES

• For selective Mg exchange at the 2-position, see: J. Org. Chem., 65, 4618 (2000).