2,5-dibromo-3-methylthiophene

• ChemBase ID: 143037
• Molecular Formular: C5H4Br2S
• Molecular Mass: 255.95826
• Monoisotopic Mass: 253.84004513
• SMILES: Cc1cc(sc1Br)Br
• Canonical SMILES: Brc1sc(c(c1)C)Br
• InChI: InChI=1S/C5H4Br2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
• InChIKey: IHFXZROPBCBLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-methylthiophene
• IUPAC Traditional name: 2,5-dibromo-3-methylthiophene
• Synonyms: 3-Methyl-2,5-dibromothiophene; 2,5-Dibromo-3-methylthiophene; 2,5-Dibromo-3-methylthiophene; 3-甲基-2,5-二溴噻吩; 2,5-二溴-3-甲基噻吩

Database IDs

• CAS Number: 13191-36-1
• EC Number: 236-147-4
• MDL Number: MFCD00015470
• Beilstein Number: 108894
• PubChem SID: 162237261
• PubChem CID: 83219

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.136606
• LogD (pH = 7.4): 4.136606
• Log P: 4.136606
• Molar Refractivity: 41.7704 cm^3
• Polarizability: 16.867422 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226-230°C
• Flash Point: >110 °C; >230 °F
• Density: 1.972; 1.974 g/mL at 25 °C
• Refractive Index: 1.6130; n20/D 1.613

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-41; 36/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318; H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H4Br2S

DETAILS

Sigma Aldrich - 716375

Packaging
5 g in glass bottle