3,5-Di-tert-butylaniline

HCID 75419CAS 2380-36-1

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Basic information

Standard SMILES: CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
InChIKey: MJKNHXCPGXUEDO-UHFFFAOYSA-N
Molecular formula: C14H23N
Average molar mass: 205.34 g/mol
Monoisotopic mass: 205.18304974

Names & identifiers

Preferred name: 3,5-Di-tert-butylaniline
IUPAC: 3,5-ditert-butylaniline
English name: 3,5-Di-tert-butylaniline
Molecular formula: C14H23N
Molecular weight: 205.34

Names & synonyms

3,5-Di-tert-butylaniline2380-36-1EINECS 219-173-0DTXSID80178493RefChem:486586DTXCID10100984219-173-03,5-ditert-butylanilineMFCD001340963,5-di-t-butylanilineBenzenamine, 3,5-bis(1,1-dimethylethyl)-SCHEMBL112570

Show more names

AKOS BC-07002,3-detert-butylaniline3,5-Bis(tert-butyl)aniline3,5-Di-tert-butylaniline>3,5-Di-tert-butylaniline 98%(3,5-ditert-butylphenyl)amine3,5-di-tert-butylaniline - [AC78205]

(3,5-ditert-butyl-phenyl)-amineF9995-0349SB77949SY009402EN300-226475AG-672/250025993,5-ditert-butylphenylamineaniline, 3,5-di-t-butyl-

Database identifiers

CAS: 2380-36-1
PubChem CID: 75419
DTXSID: DTXSID80178493
EC Number: 219-173-0
Nikkaji: J213.242G

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 54 · 54-57 °C (lit.)
Boiling point: 276.6 · 276.6±29.0 °C(Predicted)
Density: 0.912 · 0.912±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Benzene,Alcohol
form: powder to crystal
pka: 4.79 · 4.79±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3
InChIKey: MJKNHXCPGXUEDO-UHFFFAOYSA-N
SMILES: C1(N)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
CAS DataBase Reference: 2380 · 2380-36-1(CAS DataBase Reference)
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: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29214990 · 29214990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.