4-bromo-2-methylthiophene

• ChemBase ID: 67831
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: c1(cc(cs1)Br)C
• Canonical SMILES: Brc1csc(c1)C
• InChI: InChI=1S/C5H5BrS/c1-4-2-5(6)3-7-4/h2-3H,1H3
• InChIKey: ABMUSXPGSSMPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylthiophene
• IUPAC Traditional name: 4-bromo-2-methylthiophene
• Synonyms: 4-Bromo-2-methylthiophene; 4-Bromo-2-methylthiophene; 4-溴-2-甲基噻吩

Database IDs

• CAS Number: 29421-92-9
• MDL Number: MFCD04116367
• PubChem SID: 162033566; 24883602
• PubChem CID: 638584

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.168301
• LogD (pH = 7.4): 3.168301
• Log P: 3.168301
• Molar Refractivity: 35.8429 cm^3
• Polarizability: 13.656778 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76 °C/20 mmHg(lit.); 74-76°C/20mm
• Flash Point: 154.4 °F; 68 °C; 68°C
• Density: 1.581; 1.581 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5740(lit.)
• Hydrophobicity(logP): 3.192

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BrS

DETAILS

Sigma Aldrich - 648728

Packaging
1, 5 g in glass bottle