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

• ChemBase ID: 141120
• Molecular Formular: C9H6BrNS2
• Molecular Mass: 272.18464
• Monoisotopic Mass: 270.9125032
• SMILES: c1cc(ccc1c1csc(n1)S)Br
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)S
• InChI: InChI=1S/C9H6BrNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: QNNMMIMBOFCDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,3-thiazole-2-thiol
• IUPAC Traditional name: 4-(4-bromophenyl)-1,3-thiazole-2-thiol
• Synonyms: 4-(4-Bromophenyl)-2-thiazolethiol; 4-(4-溴苯基)-2-巯基噻唑

Database IDs

• CAS Number: 2103-95-9
• MDL Number: MFCD08276464
• PubChem SID: 162235355
• PubChem CID: 12474093

CALCULATED PROPERTIES

• Acid pKa: 7.082749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.200536
• LogD (pH = 7.4): 3.755862
• Log P: 4.211324
• Molar Refractivity: 61.1365 cm^3
• Polarizability: 24.83978 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6BrNS2

DETAILS

Sigma Aldrich - 686158

Packaging
1, 5 g in glass bottle