CAS
99722-81-3 Purity
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99722-81-3 Purity
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2-(3-chlorophenyl)propanedinitrile
CAS
99726-59-7
Catalog Number
ACM99726597
Category
Other Products
Molecular Weight
176.602 g/mol
Molecular Formula
C9H5ClN2
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Specification
Synonyms
m-Chlorophenyl malononitrile, 2-(m-Chlorophenyl)malononitrile, BRN 5331334, CID57536, MALONONITRILE, (m-CHLOROPHENYL)-, LS-88892, 99726-59-7
IUPAC Name
2-(3-chlorophenyl)propanedinitrile
Canonical SMILES
C1=CC(=CC(=C1)Cl)C(C#N)C#N
InChI Key
JJHRSCACPOITCE-UHFFFAOYSA-N
Boiling Point
290.7ºC at 760mmHg
Flash Point
124.8ºC
Density
1.277g/cm³
Exact Mass
176.01400
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of 2-(3-chlorophenyl)propanedinitrile?
The molecular formula of 2-(3-chlorophenyl)propanedinitrile is C9H5ClN2.
What is the molecular weight of 2-(3-chlorophenyl)propanedinitrile?
The molecular weight of 2-(3-chlorophenyl)propanedinitrile is 176.60 g/mol.
What is the IUPAC name of 2-(3-chlorophenyl)propanedinitrile?
The IUPAC name of 2-(3-chlorophenyl)propanedinitrile is 2-(2-chlorophenyl)propanedinitrile.
What is the InChIKey of 2-(3-chlorophenyl)propanedinitrile?
The InChIKey of 2-(3-chlorophenyl)propanedinitrile is ZYKSUEBAYLIBNE-UHFFFAOYSA-N.
What is the Canonical SMILES notation for 2-(3-chlorophenyl)propanedinitrile?
The Canonical SMILES notation for 2-(3-chlorophenyl)propanedinitrile is C1=CC=C(C(=C1)C(C#N)C#N)Cl.
What is the XLogP3-AA value of 2-(3-chlorophenyl)propanedinitrile?
The XLogP3-AA value of 2-(3-chlorophenyl)propanedinitrile is 2.2.
How many hydrogen bond acceptors are there in 2-(3-chlorophenyl)propanedinitrile?
There are 2 hydrogen bond acceptors in 2-(3-chlorophenyl)propanedinitrile.
What is the topological polar surface area of 2-(3-chlorophenyl)propanedinitrile?
The topological polar surface area of 2-(3-chlorophenyl)propanedinitrile is 47.6 Ų.
How many heavy atoms are there in the structure of 2-(3-chlorophenyl)propanedinitrile?
There are 12 heavy atoms in the structure of 2-(3-chlorophenyl)propanedinitrile.
Is the compound canonicalized in PubChem?
Yes, the compound is canonicalized in PubChem.
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