2-(6-Bromopyridin-2-yl)acetonitrile

HCID 642864

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Basic information

CAS: 112575-11-8
Standard SMILES: N#CCc1cccc(Br)n1
InChIKey: WUYNZPVTHRDYDT-UHFFFAOYSA-N
Molecular formula: C7H5BrN2
Average molar mass: 197.03 g/mol
Monoisotopic mass: 195.96361026

Names & identifiers

Preferred name: 2-(6-Bromopyridin-2-yl)acetonitrile
IUPAC: 2-(6-bromo-2-pyridinyl)acetonitrile
English name: (6-Bromo-pyridin-2-yl)-acetonitrile
Molecular formula: C7H5BrN2
Molecular weight: 197.03

Names & synonyms

2-(6-bromopyridin-2-yl)acetonitrileRefChem:459143851-644-1112575-11-82-Bromo-6-(cyanomethyl)pyridine(6-Bromo-pyridin-2-yl)-acetonitrile(6-bromopyridin-2-yl)acetonitrile2-(6-bromo-2-pyridyl)acetonitrileMFCD087061742-pyridineacetonitrile, 6-bromo-SCHEMBL1249349SCHEMBL30354954

Show more names

2-(6-Bromopyridin-2-yl)2-(6-bromo-2-pyridinyl)acetonitrile2-(6-Bromopyridin-2-yl)acetonitrile - [B81407](6-BROMO-PYRIDIN-2-YL)-ACETONITRILE ISO 9001：2015 REACH

(6-bromo-2-pyridyl)acetonitrileDTXSID203490896-bromopyridine-2-yl-acetonitrileWUYNZPVTHRDYDT-UHFFFAOYSA-N(6-Bromo-pyridin-2-yl)acetonitrileAKOS006288579AB48704AS-43103

Database identifiers

CAS: 112575-11-8
PubChem CID: 642864
DTXSID: DTXSID20349089
EC Number: 851-644-1
Nikkaji: J1.380.453B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 43 °C · 43 °C(Solv: hexane (110-54-3))
Boiling point: 305.7 · 305.7±27.0 °C(Predicted)
Density: 1.575 · 1.575±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -1.27 · -1.27±0.12(Predicted)
Appearance: Off-white to gray Solid
InChI: InChI=1S/C7H5BrN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
InChIKey: WUYNZPVTHRDYDT-UHFFFAOYSA-N
SMILES: C1(CC#N)=NC(Br)=CC=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.