CAS
898790-68-6 Purity
96%
898790-68-6 Purity
96%
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6-(2-Iodophenyl)-6-oxohexanoic acid
CAS
898790-71-1
Catalog Number
ACM898790711
Category
Other Products
Molecular Weight
332.13
Molecular Formula
C12H13IO3
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Specification
Synonyms
6-(2-IODOPHENYL)-6-OXOHEXANOIC ACID
IUPAC Name
6-(2-iodophenyl)-6-oxohexanoic acid
SMILES
C1=CC=C(C(=C1)C(=O)CCCCC(=O)O)I
InChI Key
UJVVKJITTRJRDR-UHFFFAOYSA-N
Boiling Point
451.7ºC at 760 mmHg
Flash Point
227ºC
Density
1.63g/cm³
Exact Mass
331.99100
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The molecular formula is C12H13IO3.
What is the molecular weight of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The molecular weight is 332.13 g/mol.
What is the IUPAC name of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The IUPAC name is 6-(2-iodophenyl)-6-oxohexanoic acid.
What is the Canonical SMILES of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The Canonical SMILES is C1=CC=C(C(=C1)C(=O)CCCCC(=O)O)I.
What is the InChI of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The InChI is InChI=1S/C12H13IO3/c13-10-6-2-1-5-9(10)11(14)7-3-4-8-12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16).
How many hydrogen bond donor counts does 6-(2-Iodophenyl)-6-oxohexanoic acid have?
It has 1 hydrogen bond donor count.
How many rotatable bond counts does 6-(2-Iodophenyl)-6-oxohexanoic acid have?
It has 6 rotatable bond counts.
What is the exact mass of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The exact mass is 331.99094 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the topological polar surface area of 6-(2-Iodophenyl)-6-oxohexanoic acid?
The topological polar surface area is 54.4 Ų.
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