1,2,5,6,7,8-Hexahydroquinolin-2-one

HCID 264106

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Basic information

CAS: 54802-19-6
Standard SMILES: O=c1ccc2c([nH]1)CCCC2
InChIKey: SGKURJURKCHGJG-UHFFFAOYSA-N
Molecular formula: C9H11NO
Average molar mass: 149.19 g/mol
Monoisotopic mass: 149.08406397

Names & identifiers

Preferred name: 1,2,5,6,7,8-Hexahydroquinolin-2-one
IUPAC: 5,6,7,8-tetrahydro-1H-quinolin-2-one
English name: 5,6,7,8-TETRAHYDRO-2(1H)-QUINOLINONE
Molecular formula: C9H11NO
Molecular weight: 149.19

Names & synonyms

1,2,5,6,7,8-hexahydroquinolin-2-oneRefChem:411022842-698-754802-19-65,6,7,8-Tetrahydroquinolin-2(1H)-one5,6,7,8-Tetrahydro-1H-quinolin-2-one5,6,7,8-tetrahydroquinolin-2-ol5,6,7,8-Tetrahydro-2(1H)-quinolinone5,6,7,8-tetrahydro-2-QuinoloneMFCD004562875,6,7,8-Tetrahydro(1H)-quinolin-2-one2(1H)-Quinolinone, 5,6,7,8-tetrahydro-

Show more names

NSC 990065,6,7,8-tetrahydro-2-quinolineone2-Hydroxy-5,6,7,8-tetrahydroquinoline5,6,7,8-tetrahydroquinolin-2(1H)-one - [AC78497]

NSC99006UPENN_ABS_009Oprea1_413471SCHEMBL1024155SCHEMBL3856824SCHEMBL15053805SCHEMBL30946643DTXSID40294966

Database identifiers

CAS: 54802-19-6
PubChem CID: 264106
DTXSID: DTXSID40294966
EC Number: 842-698-7
Nikkaji: J331.503G

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 250

Physicochemical properties

Melting point: 204 · 204-205℃
Boiling point: 402.4 · 402.4±18.0 °C(Predicted)
Density: 1.13 · 1.13
storage temp.: 2 · 2-8°C
solubility: 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; Ethanol: 30 mg/ml; EthanolP:PBS (pH 7.2)(1:1): 0.5 mg/ml
form: A crystalline solid
pka: 13.13 · 13.13±0.20(Predicted)
color: Off-white to light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.