CAS
904310-23-2 Purity
96%
904310-23-2 Purity
96%
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Benzonitrile,4-(methylsulfonyl)-3-(trifluoromethyl)-
CAS
904311-38-2
Catalog Number
ACM904311382
Category
Other Products
Molecular Weight
249.209650 [g/mol]
Molecular Formula
C9H6F3NO2S
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Specification
Synonyms
4-(Methylsulphonyl)-3-(trifluoromethyl)benzonitrile, 4-(Methylsulfonyl)-3-(trifluoromethyl)benzonitrile, 904311-38-2, SCHEMBL249787, CTK7C7498, LGCUPQRKPXOJGQ-UHFFFAOYSA-N, MolPort-016-581-379, KM2922, PC6219, SBB100550, AKOS015966847, PS-6759, KB-97046, 5-Cyano-2-(methylsulphonyl)benzotrifluoride, 4-(methylsulfonyl)-3-(trifluoromethyl)benzenecarbonitrile, 4-(Methylsulphonyl)-3-(trifluoromethyl)benzonitrile 98%, BENZONITRILE,4-(METHYLSULFONYL)-3-(TRIFLUOROMETHYL)-
IUPAC Name
4-methylsulfonyl-3-(trifluoromethyl)benzonitrile
Canonical SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C#N)C(F)(F)F
InChI Key
LGCUPQRKPXOJGQ-UHFFFAOYSA-N
Boiling Point
380.6ºC at 760 mmHg
Flash Point
184ºC
Density
1.48g/cm³
Exact Mass
249.00700
H-Bond Acceptor
6
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C9H6F3NO2S.
What is the synonyms for the compound?
The synonyms for the compound are 904311-38-2, 4-(Methylsulfonyl)-3-(trifluoromethyl)benzonitrile, BENZONITRILE,4-(METHYLSULFONYL)-3-(TRIFLUOROMETHYL)-, 4-methanesulfonyl-3-(trifluoromethyl)benzonitrile, 4-(Methylsulphonyl)-3-(trifluoromethyl)benzonitrile.
What is the molecular weight of the compound?
The molecular weight of the compound is 249.21 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 4-methylsulfonyl-3-(trifluoromethyl)benzonitrile.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C9H6F3NO2S/c1-16(14,15)8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3.
What is the InChIKey of the compound?
The InChIKey of the compound is LGCUPQRKPXOJGQ-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CS(=O)(=O)C1=C(C=C(C=C1)C#N)C(F)(F)F.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 1.8.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 6 hydrogen bond acceptor counts.
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CAS
904314-07-4 Purity
96%
904314-07-4 Purity
96%
