CAS
93966-41-7 Purity
96%
93966-41-7 Purity
96%
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2-Cyano-3-(4-methoxyphenyl)-2-propenoic acid propyl ester
CAS
93966-57-5
Catalog Number
ACM93966575
Category
Other Products
Molecular Weight
245.273800 [g/mol]
Molecular Formula
C14H15NO3
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Specification
Synonyms
2-Cyano-3-(4-methoxyphenyl)-2-propenoic acid propyl ester;Propyl 2-cyano-3-(4-methoxyphenyl)acrylate
IUPAC Name
propyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
InChI Key
MAZUUFMIUTXWHD-FMIVXFBMSA-N
Boiling Point
395.8ºC at 760mmHg
Flash Point
173.1ºC
Density
1.129g/cm³
Exact Mass
245.10500
H-Bond Acceptor
4
H-Bond Donor
0
What is the IUPAC Name of the compound?
The IUPAC Name of the compound is propyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the computed InChI of the compound?
The computed InChI of the compound is InChI=1S/C14H15NO3/c1-3-8-18-14(16)12(10-15)9-11-4-6-13(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3/b12-9+.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is CCCOC(=O)C(=CC1=CC=C(C=C1)OC)C#N.
What is the Molecular Weight of the compound?
The Molecular Weight of the compound is 245.27 g/mol.
What is the XLogP3 value of the compound?
The XLogP3 value of the compound is 2.9.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 4 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 59.3 ?2.
How many defined bond stereocenter counts does the compound have?
The compound has 1 defined bond stereocenter count.
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