Basic information
- CAS
961-38-6- Standard SMILES
CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1- InChIKey
REJGDSCBQPJPQT-UHFFFAOYSA-N- Molecular formula
- C18H31N
- Average molar mass
- 261.4 g/mol
- Monoisotopic mass
- 261.24564999
Overview
2,4,6-tri-tert-butylaniline is an alkylbenzene.
Names & identifiers
- Preferred name
- 2,4,6-Tri-tert-butylaniline
- IUPAC
- 2,4,6-tritert-butylaniline
- English name
- 2,4,6-Tri-tert-butylaniline
- Molecular formula
- C18H31N
- Molecular weight
- 261.45
Names & synonyms
2,4,6-Tri-tert-butylaniline961-38-6EINECS 213-507-9DTXSID30242118RefChem:442858DTXCID30164609213-507-92,4,6-tritert-butylaniline2,4,6-tri-t-ButylanilineBenzenamine, 2,4,6-tris(1,1-dimethylethyl)-MFCD000116452,4,6-Tri(tert-butyl)aniline
Show more names
AKOS BC-0696TIMTEC-BB SBB0009982,4,6-Tri-tert-butyLAniline, tri-tert-butyl-2,4,6-T-tert-butylaniline2,4,6-Tris(tert-butyl)aniline2,4,6-Tri-tert-butylphenylamine
Aniline, 2,4,6-tri-tert-butyl-CHEBI:1909982,4,6-Tri-tert-butyl-phenylamine(2,4,6-Tri-tert-butylphenyl)amineDS-09242,4,6-tris(tert-butyl)phenylamineOprea1_343921SCHEMBL139483
Database identifiers
- CAS
961-38-6- PubChem CID
- 70402
- DTXSID
DTXSID30242118- ChEBI
CHEBI:190998
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 273
Experimental & physicochemical properties
Chemical ClassesDye
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 145 · 145-147 °C(lit.)
- Boiling point
- 302 · 302.0±21.0 °C(Predicted)
- Density
- 0.896 · 0.896±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 3.3 · 3.30±0.10(Predicted)
- color
- White to Light yellow
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 2272612 · 2272612
- InChI
- InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
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
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 2921490090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses2,4,6-Tri-tert-butylnitrobenzene (bulky amine) is used in the synthesis of monomeric iminophosphorane
Uses2,4,6-Tri-tert-butylnitrobenzene (bulky amine) was used in the synthesis of monomeric iminophosphorane.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers84 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
5 records
Compound notes
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