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CAS Number: 111291-97-5
tert-butyl 4-ethynylbenzoate

Structure

 tert-butyl 4-ethynylbenzoate
Name: tert-butyl 4-ethynylbenzoate
Synonyms:
General Information
Product Number: 111291975

CAS Registry Number 111291-97-5
Name:
Benzoic acid, 4-?ethynyl-?, 1,?1-?dimethylethyl ester
tert-Butyl 4-ethynylbenzoate

 

Chemical Formula: C13H14O2
Exact Mass: 202.10
Molecular Weight: 202.25
m/z: 202.10 (100.0%), 203.10 (14.1%)

 

InChI:InChI=1S/C13H14O2/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3

InChI Key:FWAUARVBLKIMRS-UHFFFAOYSA-N

Canonical SMILES:CC(C)(C)OC(=O)C1=CC=C(C=C1)C#C

 

Thermal Properties Value Condition Note
Melting Point 71.5-72 °C   (2)IC
Melting Point 71.5-72 °C   (3)IC

Specification

98%
References
  1. (2) Taylor, Edward C.; EP 265126 A2 1988 CAPLUS
  2. (3) Taylor, Edward C.; Journal of Organic Chemistry 1989, V54(15), P3618-24 CAPLUS
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