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CAS Number: 13958-98-0
3-bromoisonicotinonitrile

Structure

 3-bromoisonicotinonitrile
Name: 3-bromoisonicotinonitrile
Synonyms:
General Information
Product Number: 13958980

CAS Registry Number 13958-98-0
Name:
4-?Pyridinecarbonitrile?, 3-?bromo-
Isonicotinonitrile, 3-bromo- (7CI,8CI)
3-Bromo-4-pyridinecarbonitrile
3-Bromo-4-cyanopyridine
3-Bromoisonicotinonitrile

 

Chemical Formula: C6H3BrN2
Exact Mass: 181.95
Molecular Weight: 183.01
m/z: 181.95 (100.0%), 183.95 (97.5%), 182.95 (6.5%), 184.95 (6.3%)

 

InChI:InChI=1S/C6H3BrN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H

InChI Key:VPDIXJCBBUZNPO-UHFFFAOYSA-N

Canonical SMILES:C1=CN=CC(=C1C#N)Br

 

Thermal Properties Value Condition Note
Melting Point 97-98 °C   (2)CAS
Melting Point 96.6-98.2 °C (decomp)   (1)CAS
Melting Point 93 °C Solv: isopropyl ether (108-20-3); hexane (110-54-3) (3)IC
Melting Point 93 °C Solv: ligroine (8032-32-4) (4)CAS

Specification

98%
References
  1. (1) Jaric, Milica; Organic Letters 2011, V13(9), P2306-2309 CAPLUS
  2. (2) Chang, Ching-Yao; Tetrahedron 2009, V65(4), P748-751 CAPLUS
  3. (3) Sakamoto, Takao; Chemical & Pharmaceutical Bulletin 1988, V36(5), P1890-4 CAPLUS
  4. (4) Palat, Karel; Collection of Czechoslovak Chemical Communications 1967, V32(3), P1191-6 CAPLUS
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