1,4-dihydro-2H-isoquinolin-3-one

HCID 90469

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Basic information

CAS: 24331-94-0
Standard SMILES: O=C1Cc2ccccc2CN1
InChIKey: MGZGPQCRWVOGFE-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Names & identifiers

Preferred name: 1,4-dihydro-2H-isoquinolin-3-one
IUPAC: 2,4-dihydro-1H-isoquinolin-3-one
English name: 1,4-Dihydro-3(2H)-isoquinolinone
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

1,4-Dihydro-2H-isoquinolin-3-oneEINECS 246-174-3DTXSID90179072NSC 134509RefChem:416780DTXCID20101563246-174-31,4-Dihydro-3(2H)-isoquinolinone24331-94-01,4-dihydroisoquinolin-3(2H)-one2,4-dihydro-1H-isoquinolin-3-one1,2,3,4-tetrahydroisoquinolin-3-one

Show more names

1,2-Dihydroisoquinoline-3(4H)-one1,4-Dihydroisoquinolin-3(2H)-one - [D94553]

1,2-dihydroisoquinolin-3(4H)-oneMFCD034603549F2N73Z6PH3(2H)-ISOQUINOLINONE, 1,4-DIHYDRO-SCHEMBL89023CHEMBL1210771NSC-134509AB15535

Database identifiers

CAS: 24331-94-0
PubChem CID: 90469
DTXSID: DTXSID90179072
ChEMBL: CHEMBL1210771
UNII: 9F2N73Z6PH
EC Number: 246-174-3
Nikkaji: J28.244H

Properties

Computed structural properties

XLogP: 0.7
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: 167

Physicochemical properties

Melting point: 146 · 146-148 °C
Boiling point: 370.6 · 370.6±31.0 °C(Predicted)
Density: 1.142 · 1.142±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 16.35 · 16.35±0.20(Predicted)
Appearance: Light yellow to light brown Solid
FDA UNII: 9 F2N73Z6PH · 9F2N73Z6PH
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933499090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501