3,4-dibromothiophene

• ChemBase ID: 8737
• Molecular Formular: C4H2Br2S
• Molecular Mass: 241.93168
• Monoisotopic Mass: 239.82439506
• SMILES: c1(c(csc1)Br)Br
• Canonical SMILES: Brc1cscc1Br
• InChI: InChI=1S/C4H2Br2S/c5-3-1-7-2-4(3)6/h1-2H
• InChIKey: VGKLVWTVCUDISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromothiophene
• IUPAC Traditional name: 3,4-dibromothiophene
• Synonyms: 3,4-Dibromothiophene; 3,4-Dibromothiophene 98%; 3,4-Dibromothiophene; 3,4-二溴噻吩

Database IDs

• CAS Number: 3141-26-2
• EC Number: 221-546-8
• MDL Number: MFCD00005465
• Beilstein Number: 107642
• PubChem SID: 24854854; 160972044
• PubChem CID: 18452

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.291193
• LogD (pH = 7.4): 3.291193
• Log P: 3.291193
• Molar Refractivity: 38.4094 cm^3
• Polarizability: 15.131098 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4 - 5°C; 4-5 °C(lit.); 4-5°C; 4-5°C
• Boiling Point: 221-222 °C(lit.); 221-222°C; 221-222°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 2.188; 2.188 g/mL at 25 °C(lit.)
• Refractive Index: 1.6400; n20/D 1.640(lit.)
• Hydrophobicity(logP): 3.371

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C4H2Br2S

DETAILS

Sigma Aldrich - 247154

Application
Starting material in a synthesis of alkyl substituted, fused thiophenes.1
Packaging
5, 25 g in glass bottle

REFERENCES

• One bromine may be displaced selectively in coupling reactions with Grignard or organozinc reagents, in the presence of Tetrakis(triphenylphosphine)palladium(0), 10548: Tetrahedron Lett., 21, 845 (1980).