1,2,3,4-Tetrahydro-4,4-dimethylisoquinoline

HCID 192172

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 78592-91-3
Standard SMILES: CC1(C)CNCc2ccccc21
InChIKey: QOWZBQAJZICMKD-UHFFFAOYSA-N
Molecular formula: C11H15N
Average molar mass: 161.24 g/mol
Monoisotopic mass: 161.12044948

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydro-4,4-dimethylisoquinoline
IUPAC: 4,4-dimethyl-2,3-dihydro-1H-isoquinoline
English name: 4,4-Dimethyl-1,2,3,4-tetrahydroisoquinoline
Molecular formula: C11H15N
Molecular weight: 161.24

Names & synonyms

78592-91-31,2,3,4-Tetrahydro-4,4-dimethylisoquinolineIsoquinoline, 1,2,3,4-tetrahydro-4,4-dimethyl-DTXSID30229186RefChem:71307DTXCID501516774,4-DIMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE4,4-dimethyl-2,3-dihydro-1H-isoquinolineSCHEMBL329676SCHEMBL586240SCHEMBL1451116SCHEMBL1451119

Show more names

Isoquinoline,1,2,3,4-tetrahydro-4,4-dimethyl-

SCHEMBL1452924SCHEMBL29588076QOWZBQAJZICMKD-UHFFFAOYSA-NDDA59291AKOS006344246CCG-355949MB054804,4-dimethyl-1,2,3,4-tetrahydro-isoquinoline

Database identifiers

CAS: 78592-91-3
PubChem CID: 192172
DTXSID: DTXSID30229186
EC Number: 825-150-1

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 237.9 · 237.9±9.0 °C(Predicted)
Density: 0.944 · 0.944±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.74 · 9.74±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P