2-Bromobenzene-1,3-dicarbonitrile

HCID 12325966CAS 22433-90-5

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cccc(C#N)c1Br
InChIKey: PCTWWYKFRYQMOH-UHFFFAOYSA-N
Molecular formula: C8H3BrN2
Average molar mass: 207.03 g/mol
Monoisotopic mass: 205.94796

Names & identifiers

Preferred name: 2-Bromobenzene-1,3-dicarbonitrile
IUPAC: 2-bromobenzene-1,3-dicarbonitrile
English name: 1-bromo-2,6-dicyanobenzene
Molecular formula: C8H3BrN2
Molecular weight: 207.03

Names & synonyms

22433-90-52-bromobenzene-1,3-dicarbonitrileRefChem:467200820-597-92-Bromoisophthalonitrile1-bromo-2,6-dicyanobenzene2-Bromo-1,3-benzenedicarbonitrileMFCD216042491,3-Benzenedicarbonitrile, 2-bromo-1,3-Benzenedicarbonitrile,2-bromo-bromoisophthalonitrile2- bromoisopthalonitrile

Show more names

SCHEMBL8321-bromo-2,6-dicyanobenzenSCHEMBL15535140PCTWWYKFRYQMOH-UHFFFAOYSA-NAKOS022182786AS-79865SY156491DB-409210

Database identifiers

CAS: 22433-90-5
PubChem CID: 12325966
EC Number: 820-597-9

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 189 · 189-190 °C
Boiling point: 322.8 · 322.8±32.0 °C(Predicted)
Density: 1.68 · 1.68±0.1 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.