CAS 1805-65-8 2-tert-Butyl-1H-indole (HCID 594166)

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Basic information

CAS: 1805-65-8
Standard SMILES: CC(C)(C)c1cc2ccccc2[nH]1
InChIKey: WVPGIDWFLXGCLA-UHFFFAOYSA-N
Molecular formula: C12H15N
Average molar mass: 173.25 g/mol
Monoisotopic mass: 173.12044948

Names & identifiers

Preferred name: 2-tert-Butyl-1H-indole
IUPAC: 2-tert-butyl-1H-indole
English name: 2-TERT-BUTYL-1H-INDOLE
Molecular formula: C12H15N
Molecular weight: 173.25

Names & synonyms

2-tert-Butyl-1H-indole1805-65-8DTXSID30344060RefChem:483610DTXCID40295135672-885-72-(tert-butyl)-1h-indole2-tert-Butylindole1H-Indole, 2-(1,1-dimethylethyl)-MFCD04004060Indole, 2-tert-butyl-SCHEMBL399327

Show more names

2-tert-Butyl-1H-indol2-(tert-Butyl)-1H-indole 95+%

WVPGIDWFLXGCLA-UHFFFAOYSA-AKOS005071513SY260951Q633957022-(tert-butyl)indole2-(1,1-Dimethylethyl)-1H-indole; 2-tert-Butyl-1H-indole2-t-butylindole2-tert-Butyl indole

Database identifiers

CAS: 1805-65-8
PubChem CID: 594166
DTXSID: DTXSID30344060
EC Number: 672-885-7
Nikkaji: J46.764B

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 180

Physicochemical properties

Melting point: 75 · 75-76°C
Boiling point: 85 · 85-95 °C(Press: 0.05 Torr)
Density: 1.027 · 1.027±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
pka: 17.73 · 17.73±0.30(Predicted)
color: Dark Yellow to Very Dark Yellow
CAS DataBase Reference: 1805 · 1805-65-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.