5-bromo-1,3-thiazole

• ChemBase ID: 64164
• Molecular Formular: C3H2BrNS
• Molecular Mass: 164.02368
• Monoisotopic Mass: 162.90913207
• SMILES: s1c(cnc1)Br
• Canonical SMILES: Brc1cncs1
• InChI: InChI=1S/C3H2BrNS/c4-3-1-5-2-6-3/h1-2H
• InChIKey: DWUPYMSVAPQXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-thiazole
• IUPAC Traditional name: 5-bromo-1,3-thiazole
• Synonyms: 5-Bromothiazole; 5-Bromo-1,3-thiazole; 5-Bromothiazole; 5-溴噻唑

Database IDs

• CAS Number: 3034-55-7
• MDL Number: MFCD07787394
• PubChem SID: 24883201; 162029903
• PubChem CID: 546059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5667733
• LogD (pH = 7.4): 1.566787
• Log P: 1.5667872
• Molar Refractivity: 28.0491 cm^3
• Polarizability: 11.230097 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81°C/18mm
• Flash Point: 168.8 °F; 76 °C; 76.7°C
• Density: 1.835; 1.835 at 25 °C
• Refractive Index: 1.5955; n20/D 1.5955

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-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%; 98%
• Empirical Formula (Hill Notation): C3H2BrNS

DETAILS

Sigma Aldrich - 642517

Packaging
1, 5 g in glass bottle