Bis(hydroxybenzotriazolyl) carbonate

C₁₃H₈N₆O₃CAS 88544-01-8296.25 g/mol

Open in Covalent MOL file

Carbonate

Properties

Molecular formula: C₁₃H₈N₆O₃
Molar mass: 296.25 g/mol
Exact mass: 296.0658 Da
logP: 0.85Crippen estimate
Polar surface area: 96.9 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 2

Hazards

Danger

H228 Flammable solid100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H350 May cause cancer100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

88544-01-8

SMILES

C1=CC=C2C(=C1)N=NN2OC(=O)ON3C4=CC=CC=C4N=N3

InChIKey

PPQNDCSTOHZQEH-UHFFFAOYSA-N

InChI

InChI=1S/C13H8N6O3/c20-13(21-18-11-7-3-1-5-9(11)14-16-18)22-19-12-8-4-2-6-10(12)15-17-19/h1-8H

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Names and synonyms

1 names

Di(1-benzotriazolyl)carbonate

Work with Bis(hydroxybenzotriazolyl) carbonate

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

9-Fluorenylmethyl 1-benzotriazolyl carbonate82911-71-564 % similar Hydroxybenzotriazole2592-95-245 % similar Benzotriazol-1-yl-acetic acid4144-64-345 % similar 1-Methylbenzotriazole13351-73-044 % similar 1-Aminobenzotriazole1614-12-644 % similar O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate105379-24-644 % similar Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium hexafluorophosphate56602-33-643 % similar (Benzotriazol-1-yloxy)dipiperidinocarbenium hexafluorophosphate190849-64-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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