CAS
93236-42-1 Purity
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93236-42-1 Purity
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4-Fluoro-2-methyl-5-nitrobenzonitrile
CAS
932375-18-3
Catalog Number
ACM932375183
Category
Other Products
Molecular Weight
180.135903 [g/mol]
Molecular Formula
C8H5FN2O2
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Specification
Synonyms
4-Fluoro-2-methyl-5-nitrobenzonitrile, 932375-18-3, SureCN2870229, CTK8B5234, ANW-48094, SC4319, AKOS015919743, 4-Fluoro-5-nitro-2-methylbenzonitrile, AK-77975, BD224488, BR-77975, KB-72472, W9597
IUPAC Name
4-fluoro-2-methyl-5-nitrobenzonitrile
Canonical SMILES
CC1=CC(=C(C=C1C#N)[N+](=O)[O-])F
InChI Key
MCWKESZUGXPBHI-UHFFFAOYSA-N
Exact Mass
180.03400
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The molecular formula is C8H5FN2O2.
What is the molecular weight of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The molecular weight is 180.14 g/mol.
What is the IUPAC name of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The IUPAC name is 4-fluoro-2-methyl-5-nitrobenzonitrile.
What is the InChI of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The InChI is InChI=1S/C8H5FN2O2/c1-5-2-7(9)8(11(12)13)3-6(5)4-10/h2-3H,1H3.
What is the InChIKey of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The InChIKey is MCWKESZUGXPBHI-UHFFFAOYSA-N.
What is the canonical SMILES of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The canonical SMILES is CC1=CC(=C(C=C1C#N)[N+](=O)[O-])F.
What is the CAS number of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The CAS number is 932375-18-3.
What is the XLogP3-AA value of 4-Fluoro-2-methyl-5-nitrobenzonitrile?
The XLogP3-AA value is 1.9.
How many hydrogen bond acceptors does 4-Fluoro-2-methyl-5-nitrobenzonitrile have?
It has 4 hydrogen bond acceptors.
Is 4-Fluoro-2-methyl-5-nitrobenzonitrile a canonicalized compound?
Yes, it is canonicalized.
Upstream Synthesis Route 1
- 147754-12-9
- 932375-18-3
Reference: [1]Patent: WO2007/36718,2007,A2 .Location in patent: Page/Page column 85
Downstream Synthesis Route 1
- 932375-18-3
- 87120-72-7
- 932375-19-4
Reference: [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2007/36718, 2007, A2
Location in patent: Page/Page column 85-86
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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