CAS 36556-06-6 5,6,7,8-Tetrahydroisoquinoline (HCID 119010)

Names & identifiers

Preferred name: 5,6,7,8-Tetrahydroisoquinoline
IUPAC: 5,6,7,8-tetrahydroisoquinoline
English name: 5,6,7,8-TETRAHYDROISOQUINOLINE
Molecular formula: C9H11N
Molecular weight: 133.19

Names & synonyms

5,6,7,8-Tetrahydroisoquinoline36556-06-65,6,7,8-Tetrahydro-isoquinolineEINECS 253-098-4DTXSID40190050RefChem:101098DTXCID50112541253-098-4HTMGQIXFZMZZKD-UHFFFAOYSA-NInChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4HMFCD00012168Isoquinoline, 5,6,7,8-tetrahydro-

Show more names

5,6,7,8-Tetrahydroisoquinoline 95%3,4-CYCLOHEXENOPYRIDINEIsoquinoline,5,6,7,8-tetrahydro-5,6,7,8-TETRAHYDROISOQUINOLINE 98+%5,6,7,8-TETRAHYDROISOQUINOLINE ISO 9001：2015 REACH4-(1-pyrrolidinyl)-1-(3-thiophenyl)-1-butanol hydrochloride

SCHEMBL28211BDBM50369456AKOS000121445SB368515,6,7,8-Tetrahydroisoquinoline, 95%SY029025CS-0114104T1230

Database identifiers

CAS: 36556-06-6
PubChem CID: 119010
DTXSID: DTXSID40190050
ChEMBL: CHEMBL121919
EC Number: 253-098-4
Nikkaji: J28.303G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 111

Physicochemical properties

Melting point: 146.5 °C · 146.5°C
Boiling point: 106 · 106-108 °C13 mm Hg(lit.)
Density: 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.545(lit.)
Flash point: 212 °F · 212 °F
storage temp.: Inert atmosphere,Room Temperature
pka: 6.37 · 6.37±0.20(Predicted)
form: Liquid
color: Clear pale yellow
InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
SMILES: C1C2=C(CCCC2)C=CN=1
CAS DataBase Reference: 36556 · 36556-06-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29334900 · 29334900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29334900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5,6,7,8-Tetrahydroisoquinoline was used in total synthesis of (±)-desoxycodeine-D. It was also used in the synthesis of 7,8-dihydroisoquinolin-5(6H)-one.

General DescriptionReduction of 5,6,7,8-tetrahydroisoquinoline with sodium in ethanol gives trans-decahydroquinolines. 5,6,7,8-Tetrahydroisoquinoline is also referred as Bz-tetrahydroisoquinoline.