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Benzonatate Impurity 4

CAT: 1299-RM-B101104-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B101104-02Size:25 mg
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CAS Number
1259059-77-2
Synonyms
(R) -1- (2-chlorophenyl) -2- (2H-tetrazol-2-yl) ethan-1-ol
Molecular Formula
C9H9ClN4O
Molecular Weight
224.65
Target Alternative Name
Benzonatate
Product Name Synonym
(R) -1- (2-chlorophenyl) -2- (2H-tetrazol-2-yl) ethan-1-ol

Chemical Information

alpha-(2-Chlorophenyl)-2H-tetrazole-2-ethanol, (alphaR)-
CAS Number1259059-77-2
PubChem CID67120090
IUPAC Name(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethanol
Molecular FormulaC9H9ClN4O
Molecular Weight224.65
XLogP1.5
Topological Polar Surface Area63.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity207
SMILES
C1=CC=C(C(=C1)[C@H](CN2N=CN=N2)O)Cl
InChI
InChI=1S/C9H9ClN4O/c10-8-4-2-1-3-7(8)9(15)5-14-12-6-11-13-14/h1-4,6,9,15H,5H2/t9-/m0/s1
InChIKey
HMTCTAFOMZTQMS-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of alpha-(2-Chlorophenyl)-2H-tetrazole-2-ethanol, (alphaR)-
CAS: 1259059-77-2
CID: 67120090
Formula: C9H9ClN4O
MW: 224.65
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.65
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass224.0464886
Monoisotopic Mass224.0464886
Topological Polar Surface Area63.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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