4-(4-bromophenyl)-2-chloro-1,3-thiazole

• ChemBase ID: 139353
• Molecular Formular: C9H5BrClNS
• Molecular Mass: 274.5647
• Monoisotopic Mass: 272.90145985
• SMILES: c1cc(ccc1c1csc(n1)Cl)Br
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)Cl
• InChI: InChI=1S/C9H5BrClNS/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H
• InChIKey: VWGXNMKQSFBNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2-chloro-1,3-thiazole
• IUPAC Traditional name: 4-(4-bromophenyl)-2-chloro-1,3-thiazole
• Synonyms: 2-Chloro-4-(4-bromophenyl)thiazole; 2-氯-4-(4-溴苯基)噻唑

Database IDs

• CAS Number: 3884-33-1
• MDL Number: MFCD08446726
• PubChem SID: 162233601
• PubChem CID: 12698563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3478804
• LogD (pH = 7.4): 4.3478813
• Log P: 4.3478813
• Molar Refractivity: 58.6793 cm^3
• Polarizability: 23.821098 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5BrClNS

DETAILS

Sigma Aldrich - 688177

Packaging
1 g in glass bottle