CAS
98590-80-8 Purity
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98590-80-8 Purity
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5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride
CAS
98591-60-7
Catalog Number
ACM98591607
Category
Other Products
Molecular Weight
208.6
Molecular Formula
C9H5ClN2O2
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Specification
Synonyms
5-PHENYL-1,3,4-OXADIAZOLE-2-CARBONYL CHLORIDE
IUPAC Name
5-phenyl-1,3,4-oxadiazole-2-carbonyl chloride
Canonical SMILES
C1=CC=C(C=C1)C2=NN=C(O2)C(=O)Cl
InChI Key
BNBPFMDHCGJSSB-UHFFFAOYSA-N
Boiling Point
352.1ºC at 760mmHg
Melting Point
80-90ºC
Flash Point
166.8ºC
Density
1.387g/cm³
Exact Mass
208.00400
Hazard Statements
C: Corrosive;
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride?
The molecular formula is C9H5ClN2O2.
When was this chemical created and modified?
It was created on July 19, 2005, and modified on December 30, 2023.
What is the InChIKey for 5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride?
The InChIKey is BNBPFMDHCGJSSB-UHFFFAOYSA-N.
What is the canonical SMILES for this chemical?
The canonical SMILES is C1=CC=C(C=C1)C2=NN=C(O2)C(=O)Cl.
What is the European Community (EC) Number for 5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride?
The EC Number is 638-955-6.
What is the XLogP3-AA value for this chemical?
The XLogP3-AA value is 2.3.
How many hydrogen bond acceptor counts does 5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride have?
It has 4 hydrogen bond acceptor counts.
What is the exact mass of this compound?
The exact mass is 208.0039551 g/mol.
How many rotatable bond counts does 5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride have?
It has 2 rotatable bond counts.
Is the compound canonicalized in PubChem?
Yes, the compound is canonicalized in PubChem.
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