2,3-dibromo-4-methylthiophene

• ChemBase ID: 141644
• Molecular Formular: C5H4Br2S
• Molecular Mass: 255.95826
• Monoisotopic Mass: 253.84004513
• SMILES: Cc1csc(c1Br)Br
• Canonical SMILES: Cc1csc(c1Br)Br
• InChI: InChI=1S/C5H4Br2S/c1-3-2-8-5(7)4(3)6/h2H,1H3
• InChIKey: WBYLRMUZATVKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-4-methylthiophene
• IUPAC Traditional name: 2,3-dibromo-4-methylthiophene
• Synonyms: 2,3-Dibromo-4-methylthiophene; 2,3-二溴-4-甲基噻吩

Database IDs

• CAS Number: 125257-38-7
• MDL Number: MFCD13181590
• PubChem SID: 162235878
• PubChem CID: 14430811

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9706104
• LogD (pH = 7.4): 3.9706104
• Log P: 3.9706104
• Molar Refractivity: 42.6105 cm^3
• Polarizability: 16.843195 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.984 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 700282

Packaging
1 g in glass bottle