4-Tert-Butylaniline (HCID 69861)

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 properties

XLogP: 2.7
Topological polar surface area: 26 Å²
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 · 2 items

1270.4

2011

Collision Cross Section147.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0048181]；147.3 Å² [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)
Specific Gravity: 0.937 · 0.937
color: Clear orange-red to brownish
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
BRN: 2205786 · 2205786
InChI: 1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
InChIKey: WRDWWAVNELMWAM-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(N)cc1
LogP: 2.7 · 2.7-2.99
CAS DataBase Reference: 769 · 769-92-6(CAS DataBase Reference)
FDA UNII: 47 H9440ZOW · 47H9440ZOW
NIST Chemistry Reference: 4 · 4-Tert-butylbenzeneamine(769-92-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
Hazard Note: Irritant
HS Code: 29214980 · 29214980
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 2 items

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

Regulatory Information · 2 items

Chemical: Benzenamine, 4-(1,1-dimethylethyl)-

Status: Active Update: 27-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23433

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
hs_code: 29214980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

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.