2,4-dibromo-1,3-thiazole

• ChemBase ID: 8735
• Molecular Formular: C3HBr2NS
• Molecular Mass: 242.91974
• Monoisotopic Mass: 240.81964404
• SMILES: n1c(csc1Br)Br
• Canonical SMILES: Brc1scc(n1)Br
• InChI: InChI=1S/C3HBr2NS/c4-2-1-7-3(5)6-2/h1H
• InChIKey: MKEJZKKVVUZXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-1,3-thiazole
• IUPAC Traditional name: 2,4-dibromo-1,3-thiazole
• Synonyms: 2,4-Dibromothiazole; 2,4-Dibromo-1,3-thiazole; 2,4-Dibromothiazole; 2,4-二溴噻唑

Database IDs

• CAS Number: 4175-77-3
• MDL Number: MFCD01318994
• PubChem SID: 160972042; 24885405
• PubChem CID: 2763297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6703804
• LogD (pH = 7.4): 2.6703804
• Log P: 2.6703804
• Molar Refractivity: 37.3562 cm^3
• Polarizability: 14.548916 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C; 80 - 84°C; 80-84 °C; 80-84°C; 80-84°C
• Hydrophobicity(logP): 2.279

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT, KEEP COLD
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3HBr2NS

DETAILS

Sigma Aldrich - 677914

Application
Building block in a synthesis of Melithiazole C employing a highly (E)-selective cross-metathesis between the derived 4-vinylthiazole and a dienote side-chain.1
Packaging
1, 5 g in glass bottle