1,2,3,4-Tetrahydroquinoxaline

HCID 77028

Notes Reactions

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Basic information

CAS: 3476-89-9
Standard SMILES: c1ccc2c(c1)NCCN2
InChIKey: HORKYAIEVBUXGM-UHFFFAOYSA-N
Molecular formula: C8H10N2
Average molar mass: 134.18 g/mol
Monoisotopic mass: 134.08439833

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydroquinoxaline
IUPAC: 1,2,3,4-tetrahydroquinoxaline
English name: 1,2,3,4-Tetrahydro-quinoxaline
Molecular formula: C8H10N2
Molecular weight: 134.18

Names & synonyms

1,2,3,4-Tetrahydroquinoxaline3476-89-9Quinoxaline, 1,2,3,4-tetrahydro-6U54P549YENSC 48945NSC-48945UNII-6U54P549YEDTXSID8063048Benzo(2,3)piperazine, tetrahydroBenzo(2,3)piperazine, tetrahydro-RefChem:71329DTXCID1038901

Show more names

Debrisoquine Impurity 124-TETRAHYDRO-QUINOXALINE1,2,3,4-TetrahydroquinoxaLBENZO[2,3]TETRAHYDROPIPERAZINE331,2,3,4-Tetrahydroquinoxaline5,6,7,8-Tetrahydro-2-quinolinone1,2,3,4-Tetrahydroquinoxaline 95%

623-797-2HORKYAIEVBUXGM-UHFFFAOYSA-NInChI=1/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H1,2,3,4-Tetrahydro-quinoxalineMFCD00047564NSC48945SCHEMBL5567SCHEMBL5568

Database identifiers

CAS: 3476-89-9
PubChem CID: 77028
DTXSID: DTXSID8063048
UNII: 6U54P549YE
EC Number: 623-797-2
Nikkaji: J421.681D

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 24.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 99

Physicochemical properties

Melting point: 92 · 92-98 °C
Boiling point: 154 °C/14mmHg · 154°C/14mmHg(lit.)
Density: 1.0698 · 1.0698 (rough estimate)
refractive index: 1.5579 · 1.5579 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 4.6 · 4.60±0.50(Predicted)
color: White to Brown
InChI: 1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2
InChIKey: HORKYAIEVBUXGM-UHFFFAOYSA-N
SMILES: C1CNc2ccccc2N1
CAS DataBase Reference: 3476 · 3476-89-9(CAS DataBase Reference)
FDA UNII: 6 U54P549YE · 6U54P549YE
EPA Substance Registry System: 1 · Quinoxaline, 1,2,3,4-tetrahydro- (3476-89-9)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-44
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 29339900 · 29339900
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
risk_code: 36/37/38-22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,Xn
safety_code: 26-36/37/39-44
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310

Chemistry & industry

Applications

Uses1,2,3,4-Tetrahydroquinoxaline is a reactant that undergoes acceptorless hydrogenation and dehydrogenation in the presence of a molecular iron catalyst.