3-tert-Butylaniline

HCID 79334CAS 5369-19-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1cccc(N)c1
InChIKey: DPKTVUKEPNBABS-UHFFFAOYSA-N
Molecular formula: C10H15N
Average molar mass: 149.23 g/mol
Monoisotopic mass: 149.12044948

Names & identifiers

Preferred name: 3-tert-Butylaniline
IUPAC: 3-tert-butylaniline
English name: 3-(Tert-butyl)aniline
Molecular formula: C10H15N
Molecular weight: 149.23

Names & synonyms

3-tert-Butylaniline5369-19-7EINECS 226-361-6DTXSID30201942RefChem:505393DTXCID60124433226-361-63-(tert-Butyl)anilineMFCD001250783-tert-butyl-phenylaminem-t-butylanilinem-tert-butylaniline

Show more names

BUTTPARK 43\57-253-(T-BUTYL)ANILINEAniline, m-tert-butyl-3-tert-Butylaniline >3-tert-Butylaniline 98%3-tert-Butylaniline, 97%

3-tert.butyl-aniline3-(tert-butyl)phenylamineAKOS005256308AS-56713-tert-butylbenzenamine3-tert-butylphenylamineBenzenamine, 3-(1,1-dimethylethyl)-3-(tert-butyl)-aniline

Database identifiers

CAS: 5369-19-7
PubChem CID: 79334
DTXSID: DTXSID30201942
EC Number: 226-361-6
Nikkaji: J217.931H

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: 123

Physicochemical properties

Boiling point: 140 °C · 140 °C
Density: 0.942 · 0.942±0.06 g/cm3(Predicted)
refractive index: 1.539 · 1.5390-1.5430
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: clear liquid
pka: 4.69 · 4.69±0.10(Predicted)
color: Light orange to Yellow to Green
InChI: 1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
InChIKey: DPKTVUKEPNBABS-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cccc(N)c1
CAS DataBase Reference: 5369 · 5369-19-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H302-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2921490090 · 2921490090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (18.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Safety data

wgk: WGK 3
hs_code: 2921490090
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H302-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses3-(Tert-butyl)aniline is an important pharmaceutical and pesticide intermediate. The meta-tert-butylphenol obtained by acidification and other steps can be used as a synthetic raw material for the fungicide etoxazole and the antioxidant anoxazole.