CAS
915707-41-4 Purity
96%
915707-41-4 Purity
96%
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Benzoicacid,3-(3-methyl-1,2,4-oxadiazol-5-yl)-
CAS
915707-45-8
Catalog Number
ACM915707458
Category
Other Products
Molecular Weight
204.18
Molecular Formula
C10H8N2O3
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Specification
Synonyms
3-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid, 915707-45-8, SureCN940686, CTK3I6440, MolPort-000-143-498, SBB093274, AKOS012221576, AG-H-75802, CC49501, KB-88097, Benzoicacid, 3-(3-methyl-1,2,4-oxadiazol-5-yl)-, I01-20731
IUPAC Name
3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
Canonical SMILES
CC1=NOC(=N1)C2=CC(=CC=C2)C(=O)O
InChI Key
QDXOPMMHYKGSJG-UHFFFAOYSA-N
Boiling Point
428ºC at 760 mmHg
Melting Point
219-224ºC
Flash Point
212.6ºC
Density
1.336g/cm³
Exact Mass
204.05300
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 24229494?
The molecular formula is C10H8N2O3.
When was the compound created in PubChem?
The compound was created on February 29, 2008.
What is the IUPAC name of the compound?
The IUPAC name is 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid.
What is the Canonical SMILES representation of the compound?
The Canonical SMILES representation is CC1=NOC(=N1)C2=CC(=CC=C2)C(=O)O.
What is the InChIKey of the compound?
The InChIKey is QDXOPMMHYKGSJG-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.7.
How many hydrogen bond acceptor counts does the compound have?
The compound has 5 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 76.2 Ų.
Is the compound's covalently-bonded unit count canonicalized?
Yes, the compound's covalently-bonded unit count is canonicalized.
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