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CAS Number: 36140-83-7
3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile

Structure

 3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile
Name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile
Synonyms:
General Information
Product Number: 36140837

CAS Registry Number 36138-76-8
Name:
Phenol, 5-?bromo-?2-?methyl-
o-Cresol, 5-bromo- (6CI)
3-Bromo-6-methylphenol
4-Bromo-2-hydroxytoluene
5-Bromo-2-methylphenol

 

Chemical Formula: C7H7BrO
Exact Mass: 185.97
Molecular Weight: 187.03
m/z: 185.97 (100.0%), 187.97 (97.7%), 186.97 (7.7%), 188.97 (7.5%)

 

InChI:InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3

InChI Key:DDWZYWSLHBDVGR-UHFFFAOYSA-N

Canonical SMILES:CC1=CC(=NN1C(=O)CC#N)C

 

Thermal Properties Value Condition Note
Melting Point 120-121 °C Solv: carbon tetrachloride (56-23-5) (2)IC
Melting Point 118-121 °C   (3)CAS
Melting Point 118-121 °C Solv: carbon tetrachloride (56-23-5) (4)CAS
Melting Point 118-120 °C Solv: ethanol (64-17-5); water (7732-18-5) (5)CAS
Melting Point 118 °C   (6)CAS

Specification

98%
References
  1. (2) Balicki, Roman; Acta Poloniae Pharmaceutica 1988, V45(1), P1-7 CAPLUS
  2. (3) Ried, Walter; Justus Liebigs Annalen der Chemie 1962, V653, P181-3 CAPLUS
  3. (4) Ried, Walter; Chemische Berichte 1957, V90, P2841-8 CAPLUS
  4. (5) Ried, Walter; Justus Liebigs Annalen der Chemie 1961, V647, P116-44 CAPLUS
  5. (6) Gorobets, Nikolay Yu.; Tetrahedron 2004, V60(39), P8633-8644 CAPLUS
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