4-Tert-Butylaniline
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Basic information
- CAS
769-92-6- Standard SMILES
CC(C)(C)c1ccc(N)cc1- InChIKey
WRDWWAVNELMWAM-UHFFFAOYSA-N- Molecular formula
- C10H15N
- Average molar mass
- 149.23 g/mol
- Monoisotopic mass
- 149.12044948
Names & identifiers
- Preferred name
- 4-Tert-Butylaniline
- IUPAC
- 4-tert-butylaniline
- English name
- 4-tert-Butylaniline
- Molecular formula
- C10H15N
- Molecular weight
- 149.23
Names & synonyms
4-tert-Butylanilinep-tert-Butylanilinep-t-Butylaniline4-t-Butylbenzeneamine4-tert-Butylbenzeneamine4-tert-ButylbenzenamineAniline, p-tert-butyl-DTXSID0048181Aniline, 4-tert-butyl-4-(1,1-dimethylethyl)benzenamineUNII-47H9440ZOW4-(t-Butyl)aniline
Show more names
ZR DX1&1&1Compound Fr14181BUTTPARK 44\03-77p-tert-ButylanilinTIMTEC-BB SBB0077384-t-Butylaniline 99%
DTXCID602815547H9440ZOWEINECS 212-215-94-Amino-tert-butylbenzeneWRDWWAVNELMWAM-UHFFFAOYSA-RefChem:100509212-215-9InChI=1/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
Database identifiers
- CAS
769-92-6- PubChem CID
- 69861
- DTXSID
DTXSID0048181- ChEMBL
CHEMBL1800270- UNII
- 47H9440ZOW
- EC Number
- 212-215-9
- Nikkaji
- J193.149K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 115
Experimental & physicochemical properties
Kovats Retention Index
1270.4
2011
Collision Cross Section147.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0048181]；147.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0048181]
Physicochemical properties
- Melting point
- 15 · 15-16 °C (lit.)
- Boiling point
- 90 · 90-93 °C/3 mmHg (lit.)
- Density
- 0.937 g/mL · 0.937 g/mL at 25 °C (lit.)
- vapor pressure
- 5.34 · 5.34-5.77Pa at 25℃
- refractive index
- 20 · n20/D 1.538(lit.)
- Flash point
- 215 °F · 215 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- pka
- 1 · pK1: 3.78(+1) (25°C)
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
Danger
H302 (62.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (11.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (87.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (46.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (86.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 103 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Benzenamine, 4-(1,1-dimethylethyl)-
Status: Active Update: 27-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23433
Hazard Classes and CategoriesAcute Tox. 4 (62.1%)；Skin Corr. 1B (11.7%)；Skin Irrit. 2 (87.4%)；Eye Irrit. 2 (89.3%)；Acute Tox. 4 (46.6%)；STOT SE 3 (86.4%)
Regulatory information
Chemistry & industry
Applications
Uses4-tert-Butylaniline reacts with formic acid to produce formic acid-(4-tert-butyl-anilide). This reaction could happen in the presence of the solvent of toluene in the condition of heating. 4-tert-Butylaniline is used in the synthesis of 4-tert-Butyl-4,4-dinitrotriphenylamine, new triphenylamine-containing diamine monomer and 2-oxopyrimido[4,5-d]pyrimidin-5(6H)-one.
General DescriptionSchiff base formation reaction between 4-tert-butylaniline and 4-tert-butylbenzaldehyde in ethanol has been carried out using the matrix-assisted laser desorption ionization-chip system.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
347 records
Compound notes
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