2-tert-butyl-1H-pyrrole

HCID 220945
NotesReactions

Completing data — usually done within a minute

Substructure searchFind similar structures

Basic information

CAS
5398-58-3
Standard SMILES
CC(C)(C)c1ccc[nH]1
InChIKey
AJPCQTXGHLEGAY-UHFFFAOYSA-N
Molecular formula
C8H13N
Average molar mass
123.2 g/mol
Monoisotopic mass
123.10479942

Names & identifiers

Preferred name
2-tert-butyl-1H-pyrrole
IUPAC
2-tert-butyl-1H-pyrrole

Names & synonyms

5398-58-32-tert-butyl-1H-pyrroletert-butylpyrrole2-t-butylpyrroleNSC45112-(tert-butyl)pyrrole2-tert-butyl-1H-pyrrolSCHEMBL65506SCHEMBL143153SCHEMBL143154SCHEMBL796518SCHEMBL7445351
Show more names
SCHEMBL10970688DTXSID20968794AJPCQTXGHLEGAY-UHFFFAOYSA-NNSC-4511AKOS006348492ST50989037

Database identifiers

CAS
5398-58-3
PubChem CID
220945
DTXSID
DTXSID20968794
EC Number
182-538-7
Nikkaji
J981.621F

Properties

Computed structural propertiesFilling in

XLogP
2.4
Topological polar surface area
15.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
9

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%)

Related reactions

2 records
New reaction record

Compound notes

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