3-Bromo-4-cyanopyridine

C₆H₃BrN₂CAS 13958-98-0183.01 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₆H₃BrN₂
Molar mass: 183.01 g/mol
Exact mass: 181.9480 Da
logP: 1.72Crippen estimate
Polar surface area: 36.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled25% of notifiers
H301 Toxic if swallowed37.5% of notifiers
H302 Harmful if swallowed50% of notifiers
H311 Toxic in contact with skin12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled12.5% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13958-98-0

SMILES

C1=CN=CC(=C1C#N)Br

InChIKey

VPDIXJCBBUZNPO-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H

Weigh it out

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

Work with 3-Bromo-4-cyanopyridine

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

3-Chloro-4-cyanopyridine68325-15-560 % similar 2-Bromobenzonitrile2042-37-756 % similar 3-Fluoro-4-pyridinecarbonitrile113770-88-055 % similar 3-Amino-4-cyanopyridine78790-79-155 % similar 3,4-Dibromopyridine13534-90-252 % similar 3,5-Dibromopyridine-4-carbonitrile870244-34-152 % similar 4-Methyl-3-pyridinecarbonitrile5444-01-950 % similar 4-Chloro-nicotinonitrile89284-61-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-4-cyanopyridine10386-27-3 6-Bromopyridine-2-carbonitrile122918-25-6 2-Bromo-5-cyanopyridine139585-70-9 4-Bromo-3-pyridinecarbonitrile154237-70-4 2-Bromopyridine-3-carbonitrile20577-26-8 5-Bromonicotinonitrile35590-37-5 3-Bromopyridine-2-carbonitrile55758-02-6 4-Bromo-2-pyridinecarbonitrile62150-45-2

Elsewhere

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