CAS
913836-29-0 Purity
96%
913836-29-0 Purity
96%
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3-(4-Chloro-1H-pyrazol-1-yl)propanoic acid
CAS
913839-78-8
Catalog Number
ACM913839788
Category
Other Products
Molecular Weight
174.58
Molecular Formula
C6H7ClN2O2
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Specification
Synonyms
ART-CHEM-BB B007210;3-(4-CHLORO-1H-PYRAZOL-1-YL)PROPANOIC ACID;3-(4-CHLORO-PYRAZOL-1-YL)-PROPIONIC ACID;AKOS PAO-1008;AKOS B007210
IUPAC Name
3-(4-chloropyrazol-1-yl)propanoic acid
Canonical SMILES
C1=C(C=NN1CCC(=O)O)Cl
InChI Key
JFKQKQVXRVGXGC-UHFFFAOYSA-N
Boiling Point
349.5ºC at 760 mmHg
Flash Point
165.2ºC
Density
1.45g/cm³
Exact Mass
174.02000
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C6H7ClN2O2.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 3-(4-chloropyrazol-1-yl)propanoic acid.
What is the molecular weight of the compound?
The molecular weight of the compound is 174.58 g/mol.
When was the compound created in PubChem?
The compound was created in PubChem on July 29, 2006.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C6H7ClN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11).
What is the InChIKey of the compound?
The InChIKey of the compound is JFKQKQVXRVGXGC-UHFFFAOYSA-N.
What is the canonical SMILES representation of the compound?
The canonical SMILES representation of the compound is C1=C(C=NN1CCC(=O)O)Cl.
What is the CAS number of the compound?
The CAS number of the compound is 913839-78-8.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 0.3.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
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