CAS
93863-88-8 Purity
>98.0%(LC)
93863-88-8 Purity
>98.0%(LC)
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3-Phenylethynyl-benzoic acid
CAS
93866-50-3
Catalog Number
ACM93866503
Category
Other Products
Molecular Weight
222.24
Molecular Formula
C15H10O2
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Specification
Synonyms
AKOS BAR-2465;3-PHENYLETHYNYL-BENZOIC ACID;BENZOIC ACID, 3-(PHENYLETHYNYL);UKRORGSYN-BB BBV-2081106
IUPAC Name
3-(2-phenylethynyl)benzoic acid
Canonical SMILES
C1=CC=C(C=C1)C#CC2=CC(=CC=C2)C(=O)O
InChI Key
YVBDUPNCTBINKB-UHFFFAOYSA-N
Boiling Point
425.5ºC at 760 mmHg
Flash Point
192.2ºC
Density
1.25g/cm³
Exact Mass
222.06800
H-Bond Acceptor
2
H-Bond Donor
1
What is the molecular formula of 3-Phenylethynyl-benzoic acid?
The molecular formula is C15H10O2.
When was 3-Phenylethynyl-benzoic acid created and last modified?
It was created on 2005-03-26 and last modified on 2023-12-30.
What is the IUPAC name of 3-Phenylethynyl-benzoic acid?
The IUPAC name is 3-(2-phenylethynyl)benzoic acid.
What is the Canonical SMILES of 3-Phenylethynyl-benzoic acid?
The Canonical SMILES is C1=CC=C(C=C1)C#CC2=CC(=CC=C2)C(=O)O.
What is the molecular weight of 3-Phenylethynyl-benzoic acid?
The molecular weight is 222.24 g/mol.
How many hydrogen bond donor counts does 3-Phenylethynyl-benzoic acid have?
It has 1 hydrogen bond donor count.
What is the topological polar surface area of 3-Phenylethynyl-benzoic acid?
The topological polar surface area is 37.3 Ų.
How many rotatable bond counts does 3-Phenylethynyl-benzoic acid have?
It has 3 rotatable bond counts.
Is 3-Phenylethynyl-benzoic acid canonicalized?
Yes, the compound is canonicalized.
What is the XLogP3 value of 3-Phenylethynyl-benzoic acid?
The XLogP3 value is 4.
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