CAS 56278-50-3 2-(1,3-Benzothiazol-2-yl)acetonitrile (HCID 342465)

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Basic information

CAS: 56278-50-3
Standard SMILES: N#CCc1nc2ccccc2s1
InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N
Molecular formula: C9H6N2S
Average molar mass: 174.22 g/mol
Monoisotopic mass: 174.02516919

Names & identifiers

Preferred name: 2-(1,3-Benzothiazol-2-yl)acetonitrile
IUPAC: 2-(1,3-benzothiazol-2-yl)acetonitrile
English name: Benzothiazole-2-acetonitrile
Molecular formula: C9H6N2S
Molecular weight: 174.22

Names & synonyms

2-(1,3-benzothiazol-2-yl)acetonitrileZMZSYUSDGRJZNT-UHFFFAOYSA-RefChem:450332627-570-9InChI=1/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H256278-50-3Benzothiazole-2-acetonitrile2-(benzo[d]thiazol-2-yl)acetonitrile2-BenzothiazoleacetonitrileBenzothiazole-2-yl-acetonitrileMFCD000516331,3-Benzothiazol-2-ylacetonitrile

Show more names

AURORA KA-62432-Benzothiazoleace2-(2-Aminothiazol-4-yl)2-Benzothiazol acetonitrile2-(Cyanomethyl)benzothiazoleBENZOTHIAZOL-2-YL-ACETONITRILE

(1,3-benzothiazol-2-yl)acetonitrile2-(Benzothiazol-2-yl)acetonitrileMaybridge1_0038012-cyanomethyl-benzthiazoleNSC379416Benzothiazol-2-ylacetonitrileSCHEMBL765642-Cyanomethyl-1,3-benzothiazole

Database identifiers

CAS: 56278-50-3
PubChem CID: 342465
DTXSID: DTXSID00321646
ChEMBL: CHEMBL5079209
EC Number: 627-570-9、925-822-5
Nikkaji: J267.363K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 64.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 98 · 98-101 °C (lit.)
Boiling point: 329.6 · 329.6±25.0 °C(Predicted)
Density: 1.315 · 1.315±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.1 · 0.10±0.10(Predicted)
form: solid
color: Yellow
Water Solubility: Slightly soluble in water.
BRN: 128460 · 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 · 56278-50-3(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Cyanomethyl-1,3-benzothiazole(56278-50-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 2934208090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities

Chemistry & industry

Applications · 2 items

Uses2-Benzothiazoleacetonitrile is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs.

Uses2-Benzothiazoleacetonitrile may be used for the preparation of 3-aryl-1-[(E)-cyanomethylidene]-1H-pyrido[2,1-b]benzothiazole-4-carbonitriles, via reaction with with 6-aryl-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile. It may be employed in the preparation of pyrrolones, which can be used for the synthesis of 1-acyl-3-aryl-3H-pyrrolo[2′,3′:4,5]pyrimido[6,1-b]benzothiazol-6-ium-2-olates.