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CAS Number: 31603-77-7
2-([1,1'-biphenyl]-4-yl)acetonitrile

Structure

 2-([1,1'-biphenyl]-4-yl)acetonitrile
Name: 2-([1,1'-biphenyl]-4-yl)acetonitrile
Synonyms:
General Information
Product Number: 31603777

CAS Registry Number 31603-77-7
Name:
[1,?1'-?Biphenyl]?-?4-?acetonitrile
Acetonitrile, (4-biphenylyl)- (6CI,7CI)
4-Biphenylacetonitrile
4-Biphenylylacetonitrile
4-Cyanomethylbiphenyl
4-Phenylbenzylcyanide

 

Chemical Formula: C14H11N
Exact Mass: 193.09
Molecular Weight: 193.24
m/z: 193.09 (100.0%), 194.09 (15.5%), 195.10 (1.1%)

 

InChI:InChI=1S/C14H11N/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10H2

InChI Key:HSZCNGTZJWZAMF-UHFFFAOYSA-N

Canonical SMILES:C1=CC=C(C=C1)C2=CC=C(C=C2)CC#N

 

Thermal Properties Value Condition Note
Boiling Point 140-150 °C Press: 0.03 Torr (1)CAS
Melting Point 97.3 °C   (4)CAS
Melting Point 94-96 °C   (7)CAS
Melting Point 93-95 °C Solv: cyclohexane (110-82-7) (9)CAS
Melting Point 88-89 °C Solv: ethanol (64-17-5) (6)IC
Melting Point 88-89 °C Solv: carbon tetrachloride (56-23-5) (10)IC

Specification

98%
References
  1. (1) Gruessner, Andre; DE 1131221 1962 CAPLUS
  2. (4) Shin, Dong-Myung; WO 2004050794 A1 2004 CAPLUS
  3. (6) Zimmerman, Howard E.; Journal of Organic Chemistry 1991, V56(5), P1747-58 CAPLUS
  4. (7) Yabe, Osamu; Synlett 2009, (8), P1291-1294 CAPLUS
  5. (9) Birkeland, Stephen P.; Journal of Organic Chemistry 1961, V26, P2662-7 CAPLUS
  6. (10) Yoneda, Ryuji; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) 1990, (3), P607-10 CAPLUS
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