3,4-dihydroisoquinolin-1(2H)-one

HCID 150896

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Basic information

CAS: 1196-38-9
Standard SMILES: O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Overview

structure in first source

Names & identifiers

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

Names & synonyms

1196-38-93,4-dihydroisoquinolin-1(2H)-one1-Oxo-1,2,3,4-tetrahydroisoquinoline1-Keto-1,2,3,4-tetrahydroisoquinolineDTXSID40152517RefChem:910616DTXCID70750083,4-dihydro-2H-isoquinolin-1-one1,2,3,4-tetrahydroisoquinolin-1-one1(2H)-Isoquinolinone, 3,4-dihydro-MFCD008539633,4-dihydro-1-isoquinolinone

Show more names

CHEMPACIFIC 438083,4-dihydroisoquinolin-1-olIsocarbostyril, 3,4-dihydro-3,4-Dihydro-1(2H)-isoquinolone4-Dihydro-2H-isoquinolin-1-one3,4-Dihydro-1H-isoquinolin-1-one

CHEMBL1688212Oprea1_5110023,4-dihydro-1(2H)-isoquinolinoneF2189-0996dihydroisoquinolone3nuu3,4-dihydroisocarbostyrilSCHEMBL61310

Database identifiers

CAS: 1196-38-9
PubChem CID: 150896
DTXSID: DTXSID40152517
ChEMBL: CHEMBL1688212
EC Number: 818-113-6
Nikkaji: J258.768H

Properties

Computed structural properties

XLogP: 1.2
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: 166 °C · 166 °C
Boiling point: 138 · 138-143 °C(Press: 0.3 Torr)
Density: 1.142 · 1.142
refractive index: 1.564 · 1.564
storage temp.: 2 · 2-8°C
form: solid
pka: 14.56 · 14.56±0.20(Predicted)
color: Yellow
InChI: InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)CCN1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.