3-bromo-4-methylthiophene

• ChemBase ID: 92732
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: s1cc(c(c1)C)Br
• Canonical SMILES: Brc1cscc1C
• InChI: InChI=1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3
• InChIKey: MBUSOPVRLCFJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylthiophene
• IUPAC Traditional name: 3-bromo-4-methylthiophene
• Synonyms: 3-Bromo-4-methylthiophene; 3-Bromo-4-methylthiophene; 3-溴-4-甲基噻吩

Database IDs

• CAS Number: 30318-99-1
• MDL Number: MFCD00130084
• PubChem SID: 162079430; 24871073
• PubChem CID: 2734935

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0358617
• LogD (pH = 7.4): 3.0358617
• Log P: 3.0358617
• Molar Refractivity: 35.8278 cm^3
• Polarizability: 13.653981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179-183 °C/770 mmHg(lit.); 179-183°C/770mm
• Flash Point: 172.4 °F; 78 °C; 78°C
• Density: 1.584; 1.584 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.579(lit.)
• Hydrophobicity(logP): 3.192

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 474991

Packaging
5 g in glass bottle