1,2,3,4-Tetrahydrocarbazole (HCID 13664)

Overview

structure in first source

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydrocarbazole
IUPAC: 2,3,4,9-tetrahydro-1H-carbazole
English name: 1,2,3,4-Tetrahydrocarbazole
Molecular formula: C12H13N
Molecular weight: 171.24

Names & synonyms

2,3,4,9-Tetrahydro-1H-carbazole1,2,3,4-Tetrahydrocarbazole942-01-81H-Carbazole, 2,3,4,9-tetrahydro-2,3-Tetramethyleneindole2,3-Tetramethylene-1H-indoleCarbazole, 1,2,3,4-tetrahydro-8ZLK0TSX93DTXSID00240969NSC-17329RefChem:71315DTXCID80163460

Show more names

AKOS B029742AURORA 15341AKOS BBS-00002900IFLAB-BB F1918-0039TIMTEC-BB SBB0038451,2,3,4-TetrahydrocaOTAVA-BB BB7010090010

1234-THC213-385-7Tetrahydrocarbazole5,6,7,8-TetrahydrocarbazoleCARBAZOLE, 5,6,7,8-TETRAHYDRO-MFCD000049591H-Indole, 2,3-(1,4-butanediyl)-NSC 17329

Database identifiers

CAS: 942-01-8
PubChem CID: 13664
DTXSID: DTXSID00240969
ChEMBL: CHEMBL1911317
UNII: 8ZLK0TSX93
EC Number: 213-385-7
Nikkaji: J3.171.756F、J48.446F

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

PolymersNitrogen Compounds -> Amines, Polyaromatic

SpringerMaterials PropertiesDiamagnetic susceptibility

LogP3.0

Physical DescriptionWhite or cream crystalline powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 118 · 118-120 °C (lit.)
Boiling point: 325 · 325-330 °C (lit.)
Density: 1.1459 · 1.1459 (rough estimate)
refractive index: 1.6544 · 1.6544 (estimate)
Flash point: 325 · 325-330°C
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 17.84 · 17.84±0.20(Predicted)
color: White to Orange to Green
Water Solubility: Insoluble in water. Solubility in methanol (almost transparency).
BRN: 133771 · 133771
InChI: 1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2
InChIKey: XKLNOVWDVMWTOB-UHFFFAOYSA-N
SMILES: C1CCc2c(C1)[nH]c3ccccc23
CAS DataBase Reference: 942 · 942-01-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 ZLK0TSX93 · 8ZLK0TSX93
NIST Chemistry Reference: 1 H-Carbazole, · 1H-Carbazole, 2,3,4,9-tetrahydro-(942-01-8)
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: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 2 · 2
RTECS: 6300000 · FE6300000
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
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 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Carbazole.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
rtecs: FE6300000
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
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 · 2 items

UsesIt finds its application as a pharmaceutical intermediate and in the synthesis of aspidospermidine alkaloids.

Uses1,2,3,4-Tetrahydrocarbazole can be used as a starting material to prepare: Spiro[cyclopentane-1,2′-indolin-3′-one] by photooxygenation. 9-Acyl-1,2,3,4-tetrahydrocarbazoles by N-acylation reactions. Carbazole via palladium-catalyzed asymmetric hydrogenation reaction.