CAS
898791-26-9 Purity
96%
898791-26-9 Purity
96%
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5-(2,5-Dichlorophenyl)-5-oxovaleric acid
CAS
898791-29-2
Catalog Number
ACM898791292
Category
Other Products
Molecular Weight
261.1
Molecular Formula
C11H10Cl2O3
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Specification
Synonyms
5-(2,5-DICHLOROPHENYL)-5-OXOVALERIC ACID
IUPAC Name
5-(2,5-dichlorophenyl)-5-oxopentanoic acid
Canonical SMILES
C1=CC(=C(C=C1Cl)C(=O)CCCC(=O)O)Cl
InChI Key
PPPNYNZRKLDHJI-UHFFFAOYSA-N
Boiling Point
424.1ºC at 760 mmHg
Flash Point
210.3ºC
Density
1.381g/cm³
Exact Mass
260.00100
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 24727035?
The molecular formula is C11H10Cl2O3.
When was the compound created in PubChem?
The compound was created on 2008-02-29.
What is the IUPAC name for the compound?
The IUPAC name is 5-(2,5-dichlorophenyl)-5-oxopentanoic acid.
What is the InChIKey for the compound?
The InChIKey is PPPNYNZRKLDHJI-UHFFFAOYSA-N.
What is the molecular weight of the compound?
The molecular weight is 261.10 g/mol.
How many hydrogen bond donor counts are there in the molecule?
There is 1 hydrogen bond donor count.
What is the topological polar surface area of the compound?
The topological polar surface area is 54.4 Ų.
How many rotatable bond counts are there in the molecule?
There are 5 rotatable bond counts.
Is the compound's structure canonicalized?
Yes, the compound's structure is canonicalized.
What is the XLogP3 value of the compound?
The XLogP3 value is 2.8.
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