2-bromo-5-methylthiophene

• ChemBase ID: 15095
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: c1cc(sc1C)Br
• Canonical SMILES: Cc1ccc(s1)Br
• InChI: InChI=1S/C5H5BrS/c1-4-2-3-5(6)7-4/h2-3H,1H3
• InChIKey: ACDLOOGOFKSUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylthiophene
• IUPAC Traditional name: 2-methyl-5-bromothiophene
• Synonyms: 2-Bromo-5-methylthiophene; 2-Bromo-5-methylthiophene; 2-溴-5-甲基噻吩

Database IDs

• CAS Number: 765-58-2
• EC Number: 212-151-1
• MDL Number: MFCD00130103
• PubChem SID: 24873823; 160978402
• PubChem CID: 69831

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3342972
• LogD (pH = 7.4): 3.3342972
• Log P: 3.3342972
• Molar Refractivity: 35.0028 cm^3
• Polarizability: 13.687771 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/15 mmHg(lit.); 65°C/15mm
• Flash Point: 172.4 °F; 78 °C
• Density: 1.552; 1.552 g/mL at 25 °C(lit.)
• Refractive Index: 1.5690; n20/D 1.569(lit.)
• Hydrophobicity(logP): 3.192

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Contains: 0.1% copper chips as stabilizer; 0.4% powdered NaHCO3 as stabilizer
• Empirical Formula (Hill Notation): C5H5BrS

DETAILS

Sigma Aldrich - 515485

Packaging
1, 5 g in glass bottle