CAS 22246-16-8 6-Nitro-3,4-dihydroquinolin-2(1H)-one (HCID 5111749)

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Basic information

CAS: 22246-16-8
Standard SMILES: O=C1CCc2cc([N+](=O)[O-])ccc2N1
InChIKey: NQMSVHWAVMTBHK-UHFFFAOYSA-N
Molecular formula: C9H8N2O3
Average molar mass: 192.17 g/mol
Monoisotopic mass: 192.05349212

Names & identifiers

Preferred name: 6-Nitro-3,4-dihydroquinolin-2(1H)-one
IUPAC: 6-nitro-3,4-dihydro-1H-quinolin-2-one
English name: 3,4-Dihydro-6-nitro-2(1H)-quinolinone
Molecular formula: C9H8N2O3
Molecular weight: 192.17

Names & synonyms

22246-16-86-nitro-3,4-dihydroquinolin-2(1H)-one3,4-Dihydro-6-nitro-2(1H)-quinolinoneDTXSID10408452RefChem:544087DTXCID60359304807-862-46-nitro-3,4-dihydro-1H-quinolin-2-oneMFCD005593172(1H)-Quinolinone, 3,4-dihydro-6-nitro-6-Nitro-3,4-dihydro-2(1H)-quinolinoneF2189-0210

Show more names

6-nitro-3,4-dihydrocarbostyril3,4-Dihydro-6-nitro-carbostyril3,4-Dihydro-6-nitroquinolin-2(1H)-one6-Nitro-1,2,3,4-tetrahydrochinolin-2-one

6-nitro-1,3,4-trihydroquinolin-2-one6-nitro-1,2,3,4-tetrahydroquinolin-2-one3,4-DIHYDRO-6-NITRO-1H-QUINOLIN-2-ONEOprea1_266243SCHEMBL516986NQMSVHWAVMTBHK-UHFFFAOYSA-NSMSSF-0018116ALBB-024250

Database identifiers

CAS: 22246-16-8
PubChem CID: 5111749
DTXSID: DTXSID10408452
EC Number: 807-862-4

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 261

Physicochemical properties

Melting point: 201 · 201-2020C
Boiling point: 420.3 · 420.3±45.0 °C(Predicted)
Density: 1.366 · 1.366±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: DMSO, Methanol
form: Solid
pka: 13.45 · 13.45±0.20(Predicted)
color: Off-white to yellowish brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: T
HazardClass: IRRITANT
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.；There are 2 notifications provided by 2 of 3 reports by companies with hazard statement code(s).；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 (66.7%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (66.7%)；STOT SE 3 (66.7%)

Safety data

hs_code: 2933499090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
hazard_class: IRRITANT

Chemistry & industry

Applications

Uses3,4-Dihydro-6-nitro-2(1H)-quinolinone is a useful intermediate for organic synthesis. It is used in the synthesis of triazolyl dihydroquinoliinones with anticonvulsant and antidepressant activity.