CAS
898790-71-1 Purity
96%
898790-71-1 Purity
96%
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7-(2-Iodophenyl)-7-oxoheptanoic acid
CAS
898790-74-4
Catalog Number
ACM898790744
Category
Other Products
Molecular Weight
346.16
Molecular Formula
C13H15IO3
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Specification
Synonyms
7-(2-IODOPHENYL)-7-OXOHEPTANOIC ACID
IUPAC Name
7-(2-iodophenyl)-7-oxoheptanoic acid
Canonical SMILES
C1=CC=C(C(=C1)C(=O)CCCCCC(=O)O)I
InChI Key
AUBOBJJZBBICII-UHFFFAOYSA-N
Boiling Point
460.3ºC at 760 mmHg
Flash Point
232.2ºC
Density
1.572g/cm³
Exact Mass
346.00700
H-Bond Acceptor
3
H-Bond Donor
1
What is the IUPAC name of the compound?
The IUPAC name of the compound is 7-(2-iodophenyl)-7-oxoheptanoic acid.
What is the molecular formula of the compound?
The molecular formula of the compound is C13H15IO3.
What is the molecular weight of the compound?
The molecular weight of the compound is 346.16 g/mol.
What is the Canonical SMILES representation of the compound?
The Canonical SMILES representation of the compound is C1=CC=C(C(=C1)C(=O)CCCCCC(=O)O)I.
What is the InChIKey of the compound?
The InChIKey of the compound is AUBOBJJZBBICII-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has 3 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 7 rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 54.4 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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