4-phenyl-1,3-thiazole-2-thiol

• ChemBase ID: 57717
• Molecular Formular: C9H7NS2
• Molecular Mass: 193.28858
• Monoisotopic Mass: 193.00199123
• SMILES: n1c(scc1c1ccccc1)S
• Canonical SMILES: Sc1scc(n1)c1ccccc1
• InChI: InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
• InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazole-2-thiol
• IUPAC Traditional name: 4-phenyl-1,3-thiazole-2-thiol
• Synonyms: 4-Phenyl-2-thiazolethiol; 2-Mercapto-4-phenylthiazole; 4-Phenyl-1,3-thiazole-2-thiol; 4-Phenylthiazole-2-thiol; 4-Phenylthiazole-2-thiol; 2-巯基-4-苯基噻唑; 4-苯基噻唑-2-硫醇

Database IDs

• CAS Number: 2103-88-0
• EC Number: 218-274-7
• MDL Number: MFCD00014508
• Beilstein Number: 128288
• PubChem SID: 24882492; 162062480
• PubChem CID: 3000729

CALCULATED PROPERTIES

• Acid pKa: 7.6705036
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.43975
• LogD (pH = 7.4): 3.2647083
• Log P: 3.4425714
• Molar Refractivity: 53.5137 cm^3
• Polarizability: 22.142202 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172 °C; 172-175°C
• Partition Coefficient: 3.249

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ5123450
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 90%; 95+%; 97%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C9H7NS2

DETAILS

Sigma Aldrich - 632570

Packaging
5 g in glass bottle