CAS
954226-60-9 Purity
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954226-60-9 Purity
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![4-[[[4-(Trifluoromethyl)-2-pyridinyl]oxy]methyl]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester](https://resource.alfa-chemistry.com/structure/954229-96-0.gif)
![4-[[[5-(Trifluoromethyl)-2-pyridinyl]oxy]methyl]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester](https://resource.alfa-chemistry.com/structure/954230-00-3.gif)
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5-(3-Bromophenyl)-3-methylisoxazole
CAS
954229-57-3
Catalog Number
ACM954229573
Category
Other Products
Molecular Weight
238.080620 [g/mol]
Molecular Formula
C10H8BrNO
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Specification
Synonyms
5-(3-bromophenyl)-3-methylisoxazole, 954229-57-3, AKOS022934008, 3-(3-Bromo-phenyl)-5-methyl-isoxazole, DB-080237
IUPAC Name
5-(3-bromophenyl)-3-methyl-1,2-oxazole
Canonical SMILES
CC1=NOC(=C1)C2=CC(=CC=C2)Br
InChI Key
ZDOJLABPPULYQI-UHFFFAOYSA-N
Boiling Point
320.5±27.0 °C (760 mmHg)
Density
1.458±0.06 g/cm³ (20 °C, 760 mmHg)
Exact Mass
236.97900
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of the compound 5-(3-Bromophenyl)-3-methylisoxazole?
The molecular formula is C10H8BrNO.
When was the compound first created according to PubChem?
The compound was first created on December 5, 2007.
What is the computed IUPAC name of the compound?
The computed IUPAC name is 5-(3-bromophenyl)-3-methyl-1,2-oxazole.
What is the InChIKey of the compound?
The InChIKey is ZDOJLABPPULYQI-UHFFFAOYSA-N.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 3.1.
How many hydrogen bond donor counts are there in the compound?
There are 0 hydrogen bond donor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 26.
How many heavy atoms are present in the compound?
There are 13 heavy atoms present.
Is the compound canonicalized according to PubChem?
Yes, the compound is canonicalized.
What is the exact mass of the compound?
The exact mass of the compound is 236.97893 g/mol.
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