CAS 166104-19-4 TERT-BUTYL 5-NITRO-1H-INDOLE-1-CARBOXYLATE (HCID 11680504)

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Basic information

CAS: 166104-19-4
Standard SMILES: CC(C)(C)OC(=O)n1ccc2cc([N+](=O)[O-])ccc21
InChIKey: GSHXPDVMVVLYLH-UHFFFAOYSA-N
Molecular formula: C13H14N2O4
Average molar mass: 262.265 g/mol
Monoisotopic mass: 262.09535693

Names & identifiers

Preferred name: TERT-BUTYL 5-NITRO-1H-INDOLE-1-CARBOXYLATE
IUPAC: tert-Butyl 5-nitro-1H-indole-1-carboxylate
English name: tert-Butyl 5-nitro-1H-indole-1-carboxylate
Molecular formula: C13H14N2O4
Molecular weight: 262.26

Names & synonyms

1-BOC-5-nitro indole1-Boc-5-nitro-1H-indole1-Boc-5-nitro-1H-indoletert-Butyl 5-nitroindole-1-carboxylatetert-Butyl 5-nitro-1H-indole-1-carboxylate5-nitro-1-indolecarboxylic acid tert-butyl ester5-Nitro-indole-1-carboxylic acid tert-butyl ester1H-Indole-1-carboxylic acid, 5-nitro-, 1,1-diMethylethyl ester

Database identifiers

CAS: 166104-19-4
PubChem CID: 11680504
DTXSID: DTXSID40470521
Nikkaji: J2.359.030A

Properties

Physicochemical properties

Melting point: 115 ℃ · 115℃
storage temp.: 2 · 2-8°C
form: solid
InChI: 1S/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-8-10(15(17)18)4-5-11(9)14/h4-8H,1-3H3
InChIKey: GSHXPDVMVVLYLH-UHFFFAOYSA-N
SMILES: O=[N+](C1=CC=C(N(C=C2)C(OC(C)(C)C)=O)C2=C1)[O-]
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral