4-bromo-1,3-thiazole

• ChemBase ID: 51710
• Molecular Formular: C3H2BrNS
• Molecular Mass: 164.02368
• Monoisotopic Mass: 162.90913207
• SMILES: s1cnc(c1)Br
• Canonical SMILES: Brc1cscn1
• InChI: InChI=1S/C3H2BrNS/c4-3-1-6-2-5-3/h1-2H
• InChIKey: VDTIGYKLTROQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-thiazole
• IUPAC Traditional name: 4-bromo-1,3-thiazole
• Synonyms: 4-Bromothiazole; 4-Bromo-1,3-thiazole; 4-Bromothiazole; 4-溴噻唑

Database IDs

• CAS Number: 34259-99-9
• MDL Number: MFCD06657592; MFCD03095449
• PubChem SID: 162056473
• PubChem CID: 2763218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.606307
• LogD (pH = 7.4): 1.6063131
• Log P: 1.6063132
• Molar Refractivity: 29.7314 cm^3
• Polarizability: 11.245435 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 101 °C; 213.8 °F
• Density: 1.839 g/mL at 25 °C
• Refractive Index: n20/D 1.602
• Hydrophobicity(logP): 1.398

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-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%; 97%; 98%
• Empirical Formula (Hill Notation): C3H2BrNS

DETAILS

Sigma Aldrich - 697907

Packaging
1 g in glass bottle