CAS 56423-63-3 2-Bromopyrazine (HCID 642800)

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Basic information

CAS: 56423-63-3
Standard SMILES: Brc1cnccn1
InChIKey: WGFCNCNTGOFBBF-UHFFFAOYSA-N
Molecular formula: C4H3BrN2
Average molar mass: 158.98 g/mol
Monoisotopic mass: 157.9479602

Names & identifiers

Preferred name: 2-Bromopyrazine
IUPAC: 2-bromopyrazine
English name: 2-Bromopyrazine
Molecular formula: C4H3BrN2
Molecular weight: 158.98

Names & synonyms

2-bromopyrazine56423-63-3pyrazine, 2-bromo-DTXSID00349062RefChem:85902DTXCID60300134640-230-4InChI=1/C4H3BrN2/c5-4-3-6-1-2-7-4/h1-3PYRAZINE, BROMO-MFCD08275680BROMOPYRAZINE2-Bromopyrazine, AldrichCPR

Show more names

2-Bromopyrazine >2-Bromo-1,4-diazine2-BROMOPYRAZINE, 95+%Pyrazine, bromo- (9CI)2-Bromopyrazine ISO 9001：2015 REACH

CHEMBL5407259AKOS005207217MB06072SY019862Z4156450162-Bromo-pyrazine5-bromopyrazineBrom-pyrazin

Database identifiers

CAS: 56423-63-3
PubChem CID: 642800
DTXSID: DTXSID00349062
ChEMBL: CHEMBL5407259
EC Number: 640-230-4
Nikkaji: J346.752J

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 57.7

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP0.93

Physicochemical properties

Boiling point: 61 °C/10mmHg · 61°C/10mmHg(lit.)
Density: 1.757 g/mL · 1.757 g/mL at 25 °C
refractive index: 20 · n20/D1.580
Flash point: 92 ℃ · 92℃
storage temp.: -20 °C · -20°C
pka: -1.15 · -1.15±0.10(Predicted)
form: clear liquid
color: Colorless to Light orange to Yellow
InChI: InChI=1S/C4H3BrN2/c5-4-3-6-1-2-7-4/h1-3H
InChIKey: WGFCNCNTGOFBBF-UHFFFAOYSA-N
SMILES: C1(Br)=NC=CN=C1
UNSPSC Code: 12352200 · 12352200

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.