ChemicalBook--->CAS DataBase List--->56278-50-3

56278-50-3

56278-50-3 Structure

56278-50-3 Structure
IdentificationMore
[Name]

Benzothiazole-2-acetonitrile
[CAS]

56278-50-3
[Synonyms]

1,3-BENZOTHIAZOL-2-YLACETONITRILE
2-(1,3-BENZOTHIAZOL-2-YL)ACETONITRILE
2-BENZOTHIAZOLEACETONITRILE
2-Cyanomethyl-1,3-benzothiazole
AURORA KA-6243
BENZOTHIAZOL-2-YL-ACETONITRILE
BENZOTHIAZOLE-2-ACETONITRILE
BENZOTHIAZOLE-2-YL-ACETONITRILE
2-Benzothiazoleacetonitrile(9CI)
2-(2-Aminothiazol-4-yl)
2-Benzothiazol acetonitrile
2-(benzo[d]thiazol-2-yl)acetonitrile
2-(Cyanomethyl)benzothiazole
[EINECS(EC#)]

627-570-9
[Molecular Formula]

C9H6N2S
[MDL Number]

MFCD00051633
[Molecular Weight]

174.22
[MOL File]

56278-50-3.mol
Chemical PropertiesBack Directory
[Melting point ]

98-101 °C (lit.)
[Boiling point ]

329.6±25.0 °C(Predicted)
[density ]

1.315±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[form ]

solid
[pka]

0.10±0.10(Predicted)
[color ]

Yellow
[Water Solubility ]

Slightly soluble in water.
[BRN ]

128460
[InChI]

InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
[InChIKey]

ZMZSYUSDGRJZNT-UHFFFAOYSA-N
[SMILES]

S1C2=CC=CC=C2N=C1CC#N
[CAS DataBase Reference]

56278-50-3(CAS DataBase Reference)
[NIST Chemistry Reference]

2-Cyanomethyl-1,3-benzothiazole(56278-50-3)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[RIDADR ]

3439
[WGK Germany ]

3
[Hazard Note ]

Harmful
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

2934208090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

Benzothiazole-2-acetonitrile(56278-50-3).msds
Hazard InformationBack Directory
[Uses]

2-Benzothiazoleacetonitrile is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs.
[Production Methods]

Benzothiazole-2-acetonitrile is produced by the reaction of 1- amino-2-mercaptobenzene (o-aminothiophenol) with the monoiminoether hydrochloride of malononitrile and is used as a condensation component for methine dyes.
[References]

[1] European Journal of Medicinal Chemistry, 2017, vol. 136, p. 270 - 282
[2] Archiv der Pharmazie (Weinheim, Germany), 1988, vol. 321, p. 509 - 512
[3] Journal of the Chinese Chemical Society, 2010, vol. 57, # 2, p. 213 - 221
[4] European Journal of Medicinal Chemistry, 2011, vol. 46, # 9, p. 4025 - 4034
[5] Dalton Transactions, 2014, vol. 43, # 14, p. 5595 - 5602
Spectrum DetailBack Directory
[Spectrum Detail]

Benzothiazole-2-acetonitrile(56278-50-3)MS
Benzothiazole-2-acetonitrile(56278-50-3)1HNMR
Benzothiazole-2-acetonitrile(56278-50-3)13CNMR
Benzothiazole-2-acetonitrile(56278-50-3)IR1
Benzothiazole-2-acetonitrile(56278-50-3)IR2
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-(1,3-benzothiazol-2-yl)acetonitrile(56278-50-3)
[Alfa Aesar]

Benzothiazole-2-acetonitrile, 98%(56278-50-3)
[Sigma Aldrich]

56278-50-3(sigmaaldrich)
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