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Basic information
- CAS
194490-19-2- Standard SMILES
CC(C)(C)c1ccc2[nH]c(C(=O)O)cc2c1- InChIKey
FDPUFZBJUZPCRB-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Names & identifiers
- Preferred name
- 5-(1,1-Dimethylethyl)-1H-indole-2-carboxylic acid
- IUPAC
- 5-tert-butyl-1H-indole-2-carboxylic acid
Names & synonyms
5-tert-butyl-1H-indole-2-carboxylic Acid194490-19-2DTXSID2012323055-(1,1-Dimethylethyl)-1H-indole-2-carboxylic acidRefChem:528886DTXCID101663511843-294-35-(tert-butyl)-1H-indole-2-carboxylic acidMFCD02664442SCHEMBL3635965SCHEMBL29709913FDPUFZBJUZPCRB-UHFFFAOYSA-N
Show more names
UHA490195-tert-butylindole-2-carboxylic acid5 -tert-butylindole-2-carboxylic acidAKOS0014759745-tert-butyl-1H-indole-2-carboxylicAcidSY201454DB-427086EN300-211883
Database identifiers
- CAS
194490-19-2- PubChem CID
- 4642229
- DTXSID
DTXSID201232305- EC Number
- 843-294-3
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 282
Safety & regulation
GHS classification
GHS Classification
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
3 records
Compound notes
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