6-Tert-butyl-3-iminoisoindol-1-amine
Basic information
- CAS
52319-97-8- Standard SMILES
CC(C)(C)c1ccc2c(c1)C(N)=NC2=N- InChIKey
QFTATDRGOXHSPJ-UHFFFAOYSA-N- Molecular formula
- C12H15N3
- Average molar mass
- 201.27 g/mol
- Monoisotopic mass
- 201.12659749
Overview
See also: 5-tert-Butyl-1,3-diiminoisoindoline (preferred).
Names & identifiers
- Preferred name
- 6-Tert-butyl-3-iminoisoindol-1-amine
- IUPAC
- 6-tert-butyl-3-iminoisoindol-1-amine
- English name
- 5-tert-Butyl-1,3-diiminoisoindoline
- Molecular formula
- C12H15N3
- Molecular weight
- 201.27
Names & synonyms
5-tert-butylisoindoline-1,3-diimine5-tert-Butyl-1,3-diiminoisoindoline5-TERT-BUTYL-3-IMINOISOINDOL-1-AMINE1H-Isoindol-3-amine, 5-(1,1-dimethylethyl)-1-imino-
Database identifiers
- CAS
52319-97-8- PubChem CID
- 146014367
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 229 · 229-232 °C (dec.)(lit.)
- Boiling point
- 335.1 · 335.1±35.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 8.7 · 8.70±0.20(Predicted)
- InChI
- InChI=1S/C12H15N3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3,(H3,13,14,15)
- InChIKey
- QFTATDRGOXHSPJ-UHFFFAOYSA-N
- SMILES
- C1(=N)C2=C(C=C(C(C)(C)C)C=C2)C(N)=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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