6-Methoxyquinoline-2-carbonitrile

HCID 230481

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5467-79-8
Standard SMILES: COc1ccc2nc(C#N)ccc2c1
InChIKey: MOBUAKGGKVGTIE-UHFFFAOYSA-N
Molecular formula: C11H8N2O
Average molar mass: 184.19 g/mol
Monoisotopic mass: 184.06366288

Names & identifiers

Preferred name: 6-Methoxyquinoline-2-carbonitrile
IUPAC: 6-methoxyquinoline-2-carbonitrile
English name: 6-Methoxy-2-quinolinecarbonitr
Molecular formula: C11H8N2O
Molecular weight: 184.19

Names & synonyms

6-methoxyquinoline-2-carbonitrile5467-79-86-Methoxy-2-quinolinecarbonitrileDTXSID30282317RefChem:543743DTXCID40233471624-716-36-Methoxy-quinoline-2-carbonitrileSCHEMBL906879CHEMBL223702BDBM50195864MFCD00023938

Show more names

6-Methoxyquinaldonitrile2-Cyano-6-methoxyquinoline6-Methoxy-2-quinolinonitrile2-Methyl-7-nitro-8-hydroxyquinoline2-Quinolinecarbonitrile, 6-methoxy-6-Methoxy-2-quinolinecarbonitrile 97%2-Cyano-6-methoxyquinoline, 6-Methoxyquinaldonitrile

NSC-254156-METHOXY-2-QUINOLINECARBONITRAKOS009098554SB675506-Methoxy-2-quinolinecarbonitrile, 97%AB01328499-02SR-02000001213-1Z204020258

Database identifiers

CAS: 5467-79-8
PubChem CID: 230481
DTXSID: DTXSID30282317
ChEMBL: CHEMBL223702
EC Number: 624-716-3
Nikkaji: J836.244K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 45.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 245

Physicochemical properties

Melting point: 175 · 175-179 °C
Boiling point: 362.2 · 362.2±22.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
pka: -0.61 · -0.61±0.43(Predicted)
form: solid
InChI: 1S/C11H8N2O/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11/h2-6H,1H3
InChIKey: MOBUAKGGKVGTIE-UHFFFAOYSA-N
SMILES: COc1ccc2nc(ccc2c1)C#N
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.