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1-Hydroxybenzotriazole Hydrate

CAT: 0572-TRC-H829500-10GSize: 10 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-H829500-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123333-53-9
Hazard Statement
Causes serious eye irritation; UN number: UN3474; Packing Group: I
Purity
>95% (HPLC)
Smiles
O.On1nnc2ccccc12
Molecular Formula
C6 H5 N3 O . H2 O
Molecular Weight
153.14
InChI
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
Additionnal Information
IUPAC name: 1-hydroxybenzotriazole;hydrate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Hydroxybenzotriazole hydrate
CAS Number123333-53-9
PubChem CID2796029
IUPAC Name1-hydroxybenzotriazole;hydrate
Molecular FormulaC6H7N3O2
Molecular Weight153.14
Topological Polar Surface Area51.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity130
SMILES
C1=CC=C2C(=C1)N=NN2O.O
InChI
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKey
PJUPKRYGDFTMTM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Hydroxybenzotriazole hydrate
CAS: 123333-53-9
CID: 2796029
Formula: C6H7N3O2
MW: 153.14
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight153.14
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass153.053826475
Monoisotopic Mass153.053826475
Topological Polar Surface Area51.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes