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CAS Number: 102151-33-7
3-chloro-4-methoxybenzonitrile

Structure

3-chloro-4-methoxybenzonitrile
Name: 3-chloro-4-methoxybenzonitrile
Synonyms:
General Information
Product Number: 102151337

CAS Registry Number 102151-33-7
Name:
Benzonitrile, 3-​chloro-​4-​methoxy-
3-Chloro-4-methoxybenzonitrile
4-Methoxy-3-chlorobenzonitrile

 

Chemical Formula: C8H6ClNO
Exact Mass: 167.01
Molecular Weight: 167.59
m/z: 167.01 (100.0%), 169.01 (32.0%), 168.02 (8.8%), 170.01 (2.9%)

 

InChI:InChI=1S/C8H6ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3

InChI Key:SUFOLDHSHRVSQV-UHFFFAOYSA-N

Canonical SMILES:COC1=C(C=C(C=C1)C#N)Cl

 

Thermal Properties Value Condition Note
Melting Point 107-109 °C   (1)IC
Melting Point 107-109 °C   (2)IC

Specification

98%

References
  1. (1) Baldwin, John J.; Journal of Medicinal Chemistry 1986, V29(6), P1065-80 CAPLUS
  2. (2) Baldwin, John J.; US 4853383 A 1989 CAPLUS
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