CAS
910898-81-6 Purity
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910898-81-6 Purity
96%
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Benzeneacetic acid,a-cyano-4-nitro-,ethyl ester
CAS
91090-86-7
Catalog Number
ACM91090867
Category
Other Products
Molecular Weight
234.21
Molecular Formula
C11H10N2O4
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Specification
Synonyms
RARECHEM AK ML 0167;ETHYL 2-CYANO-2-(4-NITROPHENYL)ACETATE
IUPAC Name
ethyl 2-cyano-2-(4-nitrophenyl)acetate
Canonical SMILES
CCOC(=O)C(C#N)C1=CC=C(C=C1)[N+](=O)[O-]
InChI Key
KVRRHMXPWJVDRK-UHFFFAOYSA-N
Boiling Point
390.7ºC at 760 mmHg
Flash Point
190.1ºC
Density
1.292 g/cm³
Exact Mass
234.06400
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The molecular formula is C11H10N2O4.
What is the molecular weight of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The molecular weight is 234.21 g/mol.
What is the IUPAC name of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The IUPAC name is ethyl 2-cyano-2-(4-nitrophenyl)acetate.
What is the InChI of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The InChI is InChI=1S/C11H10N2O4/c1-2-17-11(14)10(7-12)8-3-5-9(6-4-8)13(15)16/h3-6,10H,2H2,1H3.
What is the InChIKey of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The InChIKey is KVRRHMXPWJVDRK-UHFFFAOYSA-N.
What is the canonical SMILES of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The canonical SMILES is CCOC(=O)C(C#N)C1=CC=C(C=C1)[N+](=O)[O-].
What is the CAS number of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The CAS number is 91090-86-7.
What is the XLogP3-AA value of Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
The XLogP3-AA value is 1.9.
How many hydrogen bond acceptors are there in Benzeneacetic acid, a-cyano-4-nitro-,ethyl ester?
There are 5 hydrogen bond acceptors.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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