4-Hydroxybenzotriazole

C₆H₅N₃OCAS 26725-51-9135.13 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₆H₅N₃O
Molar mass: 135.13 g/mol
Exact mass: 135.0433 Da
Melting point: 215.5–217.5 °C
logP: 0.66Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed90.9% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled90.9% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26725-51-9

SMILES

Oc1cccc2nn[nH]c12

InChIKey

JMTMSDXUXJISAY-UHFFFAOYSA-N

InChI

InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

1H-Benzotriazol-7-ol
Benzotriazol-4-ol
4-Hydroxy-1H-benzotriazole
1H-1,2,3-Benzotriazol-4-ol
1H-1,2,3-Benzotriazol-7-ol
2H-1,2,3-Benzotriazol-4-ol
1H-Benzotriazol-4-ol

Work with 4-Hydroxybenzotriazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzotriazole95-14-743 % similar 7-Hydroxyindole2380-84-939 % similar 5-Hydroxyquinoline578-67-638 % similar 1H-Indazol-4-ol81382-45-837 % similar 1,5-Dihydroxynaphthalene83-56-736 % similar Pyrogallol87-66-136 % similar Catechol120-80-935 % similar 2-Chlororesorcinol6201-65-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3H,4H-Pyrrolo[2,1-f][1,2,4]triazin-4-one159326-71-3 Furo[2,3-d]pyrimidin-4-amine186454-70-6 Hydroxybenzotriazole2592-95-2 Pyrazolo[1,5-a]pyrimidin-5(1H)-one29274-22-4 7-Deazahypoxanthine3680-71-5 9-Deazahypoxanthine5655-01-6 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one6969-71-7 3H-Imidazo[4,5-c]pyridin-2-ol7397-68-4

Elsewhere

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