5-tert-Butyl-1,3-diiminoisoindoline
Basic information
- CAS
52319-97-8- Standard SMILES
CC(C)(C)c1ccc2c(c1)C(=N)N=C2N- InChIKey
QFTATDRGOXHSPJ-UHFFFAOYSA-N- Molecular formula
- C12H15N3
- Average molar mass
- 201.27 g/mol
- Monoisotopic mass
- 201.12659749
Names & identifiers
- Preferred name
- 5-tert-Butyl-1,3-diiminoisoindoline
- IUPAC
- 5-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-Butyl-1,3-diiminoisoindoline52319-97-8DTXSID30350848RefChem:537841DTXCID70301915633-424-55-tert-butyl-3-iminoisoindol-1-amine5-tert-butyl-2,3-dihydro-1H-isoindole-1,3-diimineSCHEMBL4956895SCHEMBL53714405-t-butyl-1,3-diiminoisoindoline5-tert-Butyl-1,3-diiminoisoindoline, 98%
Show more names
5-tert-butylisoindoline-1,3-diimine1H-Isoindol-3-amine, 5-(1,1-dimethylethyl)-1-imino-
6-tert-butyl-1-imino-1H-isoindol-3-amineDB-3178185-(1,1-Dimethylethyl)-1-imino-1H-isoindol-3-amine
Database identifiers
- CAS
52319-97-8- PubChem CID
- 688253
- DTXSID
DTXSID30350848- EC Number
- 633-424-5
- Nikkaji
- J767.612C
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.
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 39 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%)
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
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…