CAS
898790-92-6 Purity
96%
898790-92-6 Purity
96%
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5-(4-Iodophenyl)-5-oxovaleric acid
CAS
898790-95-9
Catalog Number
ACM898790959
Category
Other Products
Molecular Weight
318.11
Molecular Formula
C11H11IO3
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Specification
Synonyms
5-(4-IODOPHENYL)-5-OXOVALERIC ACID;UKRORGSYN-BB BBV-220476
IUPAC Name
5-(4-iodophenyl)-5-oxopentanoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)CCCC(=O)O)I
InChI Key
AJIJFBZEGHQKQL-UHFFFAOYSA-N
Boiling Point
460.5ºC at 760 mmHg
Flash Point
232.3ºC
Density
1.699g/cm³
Exact Mass
317.97500
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound mentioned in the reference?
The molecular formula is C11H11IO3.
What is the molecular weight of the compound?
The molecular weight is 318.11 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 5-(4-iodophenyl)-5-oxopentanoic acid.
What is the InChIKey of the compound?
The InChIKey is AJIJFBZEGHQKQL-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 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 does the compound have?
The compound has 5 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the CAS number of the compound?
The CAS number is 898790-95-9.
What is the XLogP3 value of the compound?
The XLogP3 value is 2.4.
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