2,6-Dichloro-4-isocyanatopyridine

HCID 2781658CAS 159178-03-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C=Nc1cc(Cl)nc(Cl)c1
InChIKey: OCDFIQXUCLQQHY-UHFFFAOYSA-N
Molecular formula: C6H2Cl2N2O
Average molar mass: 189 g/mol
Monoisotopic mass: 187.95441804

Names & identifiers

Preferred name: 2,6-Dichloro-4-isocyanatopyridine
IUPAC: 2,6-dichloro-4-isocyanatopyridine
English name: 2,6-DICHLORO-4-ISOCYANATOPYRIDINE
Molecular formula: C6H2Cl2N2O
Molecular weight: 189

Names & synonyms

2,6-dichloro-4-isocyanatopyridine159178-03-7DTXSID20381828RefChem:248251DTXCID00332853672-846-42,6-DICHLORO-4-PYRIDYL ISOCYANATE2,6-dichloropyridin-4-isocyanate2,6-Dichloropyridin-4-yl isocyanateMFCD000528282,6-Dichloro-4-isocyanatopyridine, tech gradePYRIDINE, 2,6-DICHLORO-4-ISOCYANATO-

Show more names

BUTTPARK 43\57-17Pyridine, 2,6-dichloro-4-isocyanato- (9CI)

SCHEMBL11917392,6-dichloro-4-isocyanato-pyridineSBB054890AKOS006228429AB02214BP-10857PS-10303DB-025789

Database identifiers

CAS: 159178-03-7
PubChem CID: 2781658
DTXSID: DTXSID20381828
EC Number: 672-846-4

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 106 °C · 106°C 8mm
Density: 1.5 · 1.50±0.1 g/cm3(Predicted)
pka: -2.98 · -2.98±0.10(Predicted)
form: solid
InChI: 1S/C6H2Cl2N2O/c7-5-1-4(9-3-11)2-6(8)10-5/h1-2H
InChIKey: OCDFIQXUCLQQHY-UHFFFAOYSA-N
SMILES: Clc1cc(cc(Cl)n1)N=C=O
CAS DataBase Reference: 159178 · 159178-03-7
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280
Hazard Codes: Xn
Risk Statements: 23 · 23/24/25-34-43-22
Safety Statements: 26 · 26-36/37/39-36/37
RIDADR: 2206 · 2206
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralResp · Acute Tox. 4 OralResp. Sens. 1Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.