CAS 106778-42-1 Isoquinoline-6-carbonitrile (HCID 23130705)

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Basic information

CAS: 106778-42-1
Standard SMILES: N#Cc1ccc2cnccc2c1
InChIKey: DCSWGUBEMVRKQO-UHFFFAOYSA-N
Molecular formula: C10H6N2
Average molar mass: 154.17 g/mol
Monoisotopic mass: 154.05309819

Names & identifiers

Preferred name: Isoquinoline-6-carbonitrile
IUPAC: isoquinoline-6-carbonitrile
English name: 6-Isoquinolinecarbonitrile(9CI)
Molecular formula: C10H6N2
Molecular weight: 154.17

Names & synonyms

Isoquinoline-6-carbonitrile106778-42-1DTXSID50630856RefChem:350074DTXCID60581608691-790-16-Cyanoisoquinoline6-ISOQUINOLINECARBONITRILEMFCD099916606-Isoquinolinecarbonitrile(9CI)SCHEMBL1515760AKOS006280565

Show more names

isoquinolin-6-carbonitrile6-Isoquinolinecarbonitrile(9CI) ISO 9001：2015 REACH

CS-W003712FS-2464MB08351SY005144EN300-323086F049357Z1198267120

Database identifiers

CAS: 106778-42-1
PubChem CID: 23130705
DTXSID: DTXSID50630856
EC Number: 691-790-1

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 203

Physicochemical properties

Boiling point: 341.5 · 341.5±15.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.74 · 3.74±0.10(Predicted)
form: solid
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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.