CAS
94088-63-8 Purity
96%
94088-63-8 Purity
96%
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Diethyl(2-chloro-5-nitrobenzoyl)malonate
CAS
94088-68-3
Catalog Number
ACM94088683
Category
Other Products
Molecular Weight
343.71646
Molecular Formula
C14H14ClNO7
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Specification
Synonyms
EINECS 302-070-0, Diethyl (2-chloro-5-nitrobenzoyl)malonate, CID3023496, 94088-68-3
IUPAC Name
diethyl 2-(2-chloro-5-nitrobenzoyl)propanedioate
Canonical SMILES
CCOC(=O)C(C(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl)C(=O)OCC
InChI Key
DGWXMMOJNMGHRO-UHFFFAOYSA-N
Boiling Point
378.6ºC at 760mmHg
Flash Point
182.8ºC
Density
1.368g/cm³
EC Number
302-070-0
Exact Mass
343.04600
H-Bond Acceptor
7
H-Bond Donor
0
What is the molecular formula of Diethyl(2-chloro-5-nitrobenzoyl)malonate?
The molecular formula is C14H14ClNO7.
When was PubChem CID 3023496 created?
It was created on 2005-08-08.
What is the IUPAC name of Diethyl(2-chloro-5-nitrobenzoyl)malonate?
The IUPAC name is diethyl 2-(2-chloro-5-nitrobenzoyl)propanedioate.
What is the Canonical SMILES for Diethyl(2-chloro-5-nitrobenzoyl)malonate?
The Canonical SMILES is CCOC(=O)C(C(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl)C(=O)OCC.
What is the molecular weight of Diethyl(2-chloro-5-nitrobenzoyl)malonate?
The molecular weight is 343.71 g/mol.
How many hydrogen bond acceptors are in Diethyl(2-chloro-5-nitrobenzoyl)malonate?
There are 7 hydrogen bond acceptors.
What is the topological polar surface area of Diethyl(2-chloro-5-nitrobenzoyl)malonate?
The topological polar surface area is 116 Å2.
Is the compound canonicalized according to PubChem?
Yes, the compound is canonicalized.
What is the XLogP3-AA value for Diethyl(2-chloro-5-nitrobenzoyl)malonate?
The XLogP3-AA value is 2.9.
How many rotatable bonds are there in Diethyl(2-chloro-5-nitrobenzoyl)malonate?
There are 8 rotatable bonds.
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