CAS 1198-30-7 1-Isoquinolinecarbonitrile (HCID 306057)

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Basic information

CAS: 1198-30-7
Standard SMILES: N#Cc1nccc2ccccc12
InChIKey: HJHXYSBRTVFEDD-UHFFFAOYSA-N
Molecular formula: C10H6N2
Average molar mass: 154.17 g/mol
Monoisotopic mass: 154.0530982

Names & identifiers

Preferred name: 1-Isoquinolinecarbonitrile
IUPAC: isoquinoline-1-carbonitrile
English name: 1-Isoquinolinecarbonitrile
Molecular formula: C10H6N2
Molecular weight: 154.17

Names & synonyms

1-IsoquinolinecarbonitrileRefChem:433383627-280-2isoquinoline-1-carbonitrile1198-30-71-CyanoisoquinolineIsoquinaldonitrileMFCD00134166isoquinolinecarbonitrileY94LJ44YSDUNII-Y94LJ44YSDNSC 203335

Show more names

1-IsoquinoLTIMTEC-BB SBB002487ISOQUINOLIN-4-YLAMINE1-Cyanoisoquinoline98%1-Cyanoisoquinoline 98%soquinoline-1-carbonitrile

NSC-203335isoquinaldinic nitrile1-cyano-isoquinolineNSC203335Maybridge1_0021141-isoquinoline carbonitrileBIDD:GT0021SCHEMBL251028

Database identifiers

CAS: 1198-30-7
PubChem CID: 306057
DTXSID: DTXSID20308378
UNII: Y94LJ44YSD
EC Number: 627-280-2
Nikkaji: J100.139F

Properties

Computed structural properties

XLogP: 2.3
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

Melting point: 90 · 90-92 °C (lit.)
Boiling point: 348.9 · 348.9±15.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -0.48 · -0.48±0.30(Predicted)
Appearance: White to off-white Solid
Water Solubility: Insoluble in water.
BRN: 119104 · 119104
InChI: InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
InChIKey: HJHXYSBRTVFEDD-UHFFFAOYSA-N
SMILES: C1(C#N)C2=C(C=CC=C2)C=CN=1
CAS DataBase Reference: 1198 · 1198-30-7(CAS DataBase Reference)
FDA UNII: 94 LJ44YSD · Y94LJ44YSD
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (91.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (91.3%)；Skin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；Acute Tox. 4 (91.3%)；STOT SE 3 (95.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 2933499090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi

Chemistry & industry

Applications · 2 items

Uses1-Isoquinolinecarbonitrile may be used as starting reagent in the syntheses of imidazo[5,1-a]isoquinolines.

General DescriptionEffect of magnetic field on the photosubstitution reaction of 1-isoquinolinecarbonitrile in ethanol has been reported. Conjugated polynitrile, plasma-polymerized 1-isoquinolinecarbonitrile (PPIQCN) has been prepared by plasma polymerization.

Preparation methods · 1 item

PreparationPhosphoryl chloride (0.54 g, 3.5 mmol) in chloroform (5 mL) was added dropwise to a solution of the requisite carbaldoxime (0.2 g, 1.2 mmol) in chloroform (10 mL) under ice-cooling. The mixture was heated under reflux for 4 h, treated with iced water, and the resulting precipitate was filtered off. The filtrate was basified with 28% ammonia and then extracted with chloroform to give 1-cyanoisoquinoline 1440; yield 0.17 g (95%).