CAS
937795-88-5 Purity
96%
937795-88-5 Purity
96%
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4-(Pyrimidin-2-yl)benzonitrile
CAS
937795-94-3
Catalog Number
ACM937795943
Category
Other Products
Molecular Weight
248.35
Molecular Formula
C12H16N4S
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Specification
Synonyms
4-(Pyrimidin-2-yl)benzonitrile;(1-Thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine
IUPAC Name
(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanamine
Canonical SMILES
C1CN(CCC1CN)C2=NC=NC3=C2SC=C3
InChI Key
ZKNFKYHZGAWSEG-UHFFFAOYSA-N
Boiling Point
262.2ºC at 760 mmHg
Melting Point
63.5-72ºC
Flash Point
100.2ºC
Density
1.24g/cm³
Exact Mass
248.11000
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of 4-(Pyrimidin-2-yl)benzonitrile?
The molecular formula of 4-(Pyrimidin-2-yl)benzonitrile is C11H7N3.
When was 4-(Pyrimidin-2-yl)benzonitrile created and modified in PubChem?
4-(Pyrimidin-2-yl)benzonitrile was created on February 9, 2007, and last modified on December 30, 2023.
What is the molecular weight of 4-(Pyrimidin-2-yl)benzonitrile?
The molecular weight of 4-(Pyrimidin-2-yl)benzonitrile is 181.19 g/mol.
What are some synonyms for 4-(Pyrimidin-2-yl)benzonitrile?
Some synonyms for 4-(Pyrimidin-2-yl)benzonitrile include 4-pyrimidin-2-ylbenzonitrile, 78322-96-0, and Benzonitrile.
What is the Canonical SMILES for 4-(Pyrimidin-2-yl)benzonitrile?
The Canonical SMILES for 4-(Pyrimidin-2-yl)benzonitrile is C1=CN=C(N=C1)C2=CC=C(C=C2)C#N.
What is the InChIKey for 4-(Pyrimidin-2-yl)benzonitrile?
The InChIKey for 4-(Pyrimidin-2-yl)benzonitrile is WGCKVXHOTDDNOA-UHFFFAOYSA-N.
How many hydrogen bond acceptors does 4-(Pyrimidin-2-yl)benzonitrile have?
4-(Pyrimidin-2-yl)benzonitrile has 3 hydrogen bond acceptors.
What is the XLogP3-AA value for 4-(Pyrimidin-2-yl)benzonitrile?
The XLogP3-AA value for 4-(Pyrimidin-2-yl)benzonitrile is 1.6.
Is 4-(Pyrimidin-2-yl)benzonitrile a canonicalized compound in PubChem?
Yes, 4-(Pyrimidin-2-yl)benzonitrile is a canonicalized compound in PubChem.
What is the topological polar surface area of 4-(Pyrimidin-2-yl)benzonitrile?
The topological polar surface area of 4-(Pyrimidin-2-yl)benzonitrile is 49.6 Ų.
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