2-hydrazinyl-3-methyl-2,3-dihydro-1,3-benzothiazole

• ChemBase ID: 295400
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: CN1c2ccccc2SC1NN
• Canonical SMILES: NNC1Sc2c(N1C)cccc2
• InChI: InChI=1S/C8H11N3S/c1-11-6-4-2-3-5-7(6)12-8(11)10-9/h2-5,8,10H,9H2,1H3
• InChIKey: YLMXVEBRBCBVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3-methyl-2,3-dihydro-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-3-methyl-2H-1,3-benzothiazole
• Synonyms: MBTH; 3-Methyl-2-benzothiazolinone hydrazone hydrochloride hydrate; 2-Hydrazono-3-methylbenzothiazoline hydrochloride monohydrate; 3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate; 3-甲基-2-苯并噻唑啉腙 盐酸盐 水合物

Database IDs

• CAS Number: 149022-15-1; 38894-11-0
• EC Number: 238-428-7
• MDL Number: MFCD00149370
• Beilstein Number: 3571041; 4722243
• PubChem SID: 180680931
• PubChem CID: 14299392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3525696
• LogD (pH = 7.4): 2.4736543
• Log P: 2.4754388
• Molar Refractivity: 64.5582 cm^3
• Polarizability: 20.324436 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274°C; ca 275°C dec.

Safety Information

• RTECS: DL7160200
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 20-36-45-60; 36-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98+%

REFERENCES

• Sensitive color reagent for the detection and estimation of water-soluble aldehydes: Anal. Chem., 33, 93, 722, 1574 (1961).