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CAS Number: 22445-42-7
3,5-dimethylbenzonitrile

Structure

 3,5-dimethylbenzonitrile
Name: 3,5-dimethylbenzonitrile
Synonyms:
General Information
Product Number: 22445427

CAS Registry Number 22445-42-7
Name:
Benzonitrile, 3,​5-​dimethyl-
1,3-Dimethyl-5-cyanobenzene
3,5-Dimethylbenzonitrile

 

Chemical Formula: C9H9N
Exact Mass: 131.07
Molecular Weight: 131.17
m/z: 131.07 (100.0%), 132.08 (9.8%)

 

InChI:InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3

InChI Key:YFKRLZLGVDDKAL-UHFFFAOYSA-N

Canonical SMILES:CC1=CC(=CC(=C1)C#N)C

 

Thermal Properties Value Condition Note
Melting Point 135-137 °C Solv: ethanol (64-17-5) (9)IC
Melting Point 61-62 °C   (10)CAS
Melting Point 42-43 °C   (3)CAS
Melting Point 42-43 °C Solv: ethanol (64-17-5) (11)CAS
Melting Point 41.5-43 °C   (12)IC

Specification

98%
References
  1. (3) Mino, Takashi; Heterocycles 2011, V83(1), P163-169 CAPLUS
  2. (9) Zulkasheva, A. S.; Izvestiya Akademii Nauk Kazakhskoi SSR, Seriya Khimicheskaya 1980, (3), P70-5 CAPLUS
  3. (10) Smith, H. A.; Journal of Organic Chemistry 1959, V24, P1301-9 CAPLUS
  4. (11) Gryszkiewicz-Trochimowski, E.; Bulletin de la Societe Chimique de France 1948, P593-6 CAPLUS
  5. (12) Fisher, Thomas H.; Journal of Organic Chemistry 1990, V55(3), P1040-3 CAPLUS
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