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

• ChemBase ID: 140506
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c1ccc(cc1)c1csc(n1)NN
• Canonical SMILES: NNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3S/c10-12-9-11-8(6-13-9)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)
• InChIKey: VTOUNUQLXMNNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-hydrazinyl-4-phenyl-1,3-thiazole
• Synonyms: 4-Phenyl-2(3H)-thiazolone hydrazone; 2-Hydrazino-4-phenylthiazole; 4-苯基-2(3H)-噻唑酮腙; 2-肼基-4-苯基噻唑

Database IDs

• CAS Number: 34176-52-8
• MDL Number: MFCD00088859
• PubChem SID: 24885592; 162234750
• PubChem CID: 98613

CALCULATED PROPERTIES

• Acid pKa: 4.128352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4232297
• LogD (pH = 7.4): 2.4410374
• Log P: 2.7410069
• Molar Refractivity: 55.2106 cm^3
• Polarizability: 21.613478 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °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: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: 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): C9H9N3S

DETAILS

Sigma Aldrich - 680753

Packaging
5 g in glass bottle