CAS
921938-71-8 Purity
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921938-71-8 Purity
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4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate
CAS
921938-78-5
Catalog Number
ACM921938785
Category
Other Products
Molecular Weight
256.69
Molecular Formula
C11H13ClN2O3
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Specification
Synonyms
4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate, 921938-78-5, OR12219, KB-237647, I01-17421, 4-(2-methylimidazol-1-yl)benzoic acid hydrate hydrochloride
IUPAC Name
4-(2-methylimidazol-1-yl)benzoic acid;hydrate;hydrochloride
Canonical SMILES
CC1=NC=CN1C2=CC=C(C=C2)C(=O)O.O.Cl
InChI Key
PSHJNJCAKINUEP-UHFFFAOYSA-N
Boiling Point
519.9ºC at 760 mmHg
Melting Point
313ºC
Flash Point
268.2ºC
Exact Mass
256.06100
H-Bond Acceptor
4
H-Bond Donor
3
What is the molecular formula of 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate?
The molecular formula is C11H13ClN2O3.
What is the molecular weight of 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate?
The molecular weight is 256.68 g/mol.
How many hydrogen bond donor counts does 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate have?
It has 3 hydrogen bond donor counts.
What is the topological polar surface area of 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate?
The topological polar surface area is 56.1 2.
How many rotatable bond counts does 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate have?
It has 2 rotatable bond counts.
What is the exact mass of 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate?
The exact mass is 256.0614700 g/mol.
Does 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate have any defined atom stereocenter counts?
No, it has 0 defined atom stereocenter counts.
How many heavy atoms are present in 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate?
There are 17 heavy atoms.
Is 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate canonicalized?
Yes, the compound is canonicalized.
What is the structural parent compound of 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate?
The parent compound is CID 13815988 (4-(2-methyl-1H-imidazol-1-yl)benzoic acid).
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