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CAS Number: 50471-17-5
2-(benzo[d]isoxazol-3-yl)acetonitrile

Structure

 2-(benzo[d]isoxazol-3-yl)acetonitrile
Name: 2-(benzo[d]isoxazol-3-yl)acetonitrile
Synonyms:
General Information
Product Number: 50471175

CAS Registry Number 50471-17-5
Name:
1,?2-?Benzisoxazole-?3-?acetonitrile
NSC 285672

 

Chemical Formula: C9H6N2O
Exact Mass: 158.05
Molecular Weight: 158.16
m/z: 158.05 (100.0%), 159.05 (10.6%)

 

InChI:InChI=1S/C9H6N2O/c10-6-5-8-7-3-1-2-4-9(7)12-11-8/h1-4H,5H2

InChI Key:KQSZMYURDCQPJU-UHFFFAOYSA-N

Canonical SMILES:C1=CC=C2C(=C1)C(=NO2)CC#N

 

Thermal Properties Value Condition Note
Melting Point 175 °C Solv: ethanol (64-17-5) (2)IC
Melting Point 77-78 °C Solv: benzene (71-43-2); hexane (110-54-3) (3)IC

Specification

98%
References
  1. (2) Mohareb, Rafat Milad; Zeitschrift fuer Naturforschung, B: Chemical Sciences 1990, V45(7), P1067-71 CAPLUS
  2. (3) Uno, Hitoshi; Chemical & Pharmaceutical Bulletin 1976, V24(4), P632-43 CAPLUS
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