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22072-35-1

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Basic Information
CAS No.: 22072-35-1
Name: 2,3,6-trimethyl-1H-indole
Article Data: 6
Molecular Structure:
Molecular Structure of 22072-35-1 (2,3,6-trimethyl-1H-indole)
Formula: C11H13 N
Molecular Weight: 159.231
Synonyms: Indole,2,3,6-trimethyl- (8CI); 2,3,6-Trimethylindole
Density: 1.056g/cm3
Boiling Point: 292.7°Cat760mmHg
Flash Point: 123.8°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 15.79000
LogP: 3.09310
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Chemistry

Product Name: 2,3,6-Trimethylindole (CAS NO.22072-35-1)


Molecular Formula: C11H13N
Molecular Weight: 159.25g/mol
Mol File: 22072-35-1.mol
Boiling point: 292.7 °C at 760 mmHg
Flash Point: 123.8 °C
Density: 1.056 g/cm3
Surface Tension: 42 dyne/cm
Enthalpy of Vaporization: 51.09 kJ/mol
Vapour Pressure: 0.00316 mmHg at 25°C
XLogP3-AA: 3.2
H-Bond Donor: 1
H-Bond Acceptor: 0
Structure Descriptors of 2,3,6-Trimethylindole (CAS NO.22072-35-1):
  IUPAC Name: 2,3,6-trimethyl-1H-indole
  Canonical SMILES: CC1=CC2=C(C=C1)C(=C(N2)C)C
  InChI: InChI=1S/C11H13N/c1-7-4-5-10-8(2)9(3)12-11(10)6-7/h4-6,12H,1-3H3 
  InChIKey: PUOSFSKFEHKAGL-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mic-sat 1 µmol/plate

     TXCYAC    Toxicology. 23 (1982),1.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 2,3,6-Trimethylindole , its CAS NO. is 22072-35-1, the synonyms are 1H-Indole, 2,3,6-trimethyl- ; 5-20-07-00144 (Beilstein Handbook Reference) ; BRN 0118884 ; Indole, 2,3,6-trimethyl- .