2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 34806
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1(nc2c(s1)cccc2)NN
• Canonical SMILES: NNc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
• InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinobenzothiazole
• Synonyms: 2-Hydrazino-1,3-benzothiazole; 2(3H)-Benzothiazolone hydrazone; 2-Benzothiazolylhydrazine; Benzothiazol-2-yl-hydrazine; 2-hydrazinylbenzo[d]thiazole; Benzothiazol-2-yl-hydrazine; 2-Hydrazinobenzothiazole; Benzothiazol-2-ylhydrazine; 2-Hydrazino-1,3-benzothiazole 97%; 2-肼基 苯并噻唑; 苯并噻唑-2-基-肼; 2-肼基苯并噻唑

Database IDs

• CAS Number: 615-21-4
• EC Number: 210-416-6
• MDL Number: MFCD00041849
• PubChem SID: 160998113; 24883194
• PubChem CID: 11988

CALCULATED PROPERTIES

• Acid pKa: 15.154061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1677184
• LogD (pH = 7.4): 2.189085
• Log P: 2.1893644
• Molar Refractivity: 46.3087 cm^3
• Polarizability: 18.174662 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 198-202 °C(lit.); 198-202°C; 198-202°C
• Partition Coefficient: 1.088

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: DL4725000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; 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: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H7N3S

DETAILS

Sigma Aldrich - 642436

Packaging
5, 25 g in glass bottle