3-Bromopropionitrile

C₃H₄BrNCAS 2417-90-5133.98 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₃H₄BrN
Molar mass: 133.98 g/mol
Exact mass: 132.9527 Da
Density: 1.6152 g/mL (at 20 °C)
Boiling point: 92 °C (at 25 Torr)
logP: 1.29Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H300 Fatal if swallowed14.6% of notifiers
H301 Toxic if swallowed85.4% of notifiers
H311 Toxic in contact with skin87.5% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H331 Toxic if inhaled87.5% of notifiers
H335 May cause respiratory irritation95.8% of notifiers

Aggregated from 48 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, 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

2417-90-5

SMILES

N#CCCBr

InChIKey

CQZIEDXCLQOOEH-UHFFFAOYSA-N

InChI

InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2

Weigh it out

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

Names and synonyms

8 names

Propanenitrile, 3-bromo-
Propionitrile, 3-bromo-
3-Bromopropanenitrile
β-Bromopropionitrile
1-Bromo-2-cyanoethane
2-Bromoethyl cyanide
2-Cyanoethyl bromide
NSC 8021

Work with 3-Bromopropionitrile

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

4-Bromobutyronitrile5332-06-967 % similar 5-Bromovaleronitrile5414-21-163 % similar 7-Bromoheptanenitrile20965-27-960 % similar 6-Bromohexanenitrile6621-59-660 % similar Succinonitrile110-61-253 % similar Adiponitrile111-69-347 % similar Glutaronitrile544-13-847 % similar Nonanedinitrile1675-69-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook