5-Bromo-2,1,3-benzoxadiazole

C₆H₃BrN₂OCAS 51376-06-8199.01 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₆H₃BrN₂O
Molar mass: 199.01 g/mol
Exact mass: 197.9429 Da
logP: 1.99Crippen estimate
Polar surface area: 38.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed40% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation60% of notifiers
H319 Causes serious eye irritation60% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 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

51376-06-8

SMILES

C1=CC2=NON=C2C=C1Br

InChIKey

ZWDFFESFCIACQC-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H

Weigh it out

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

Work with 5-Bromo-2,1,3-benzoxadiazole

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

6-Bromoquinoxaline50998-17-952 % similar 5-Bromo-benzo[2,1,3]thiadiazole1753-75-950 % similar 5-(Bromomethyl)-2,1,3-benzoxadiazole32863-31-350 % similar 2,1,3-Benzoxadiazole273-09-646 % similar 5-Bromo-2-benzoxazolinone14733-73-445 % similar 5-Bromo-benzooxazole132244-31-645 % similar 6-Bromo-1H-benzimidazole4887-88-145 % similar 2,1,3-Benzoxadiazole-5-carbonyl chloride126147-86-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-3-cyano-2-hydroxypyridine405224-22-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook