4-Hexylaniline
Basic information
- CAS
33228-45-4- Standard SMILES
CCCCCCc1ccc(N)cc1- InChIKey
OVEMTTZEBOCJDV-UHFFFAOYSA-N- Molecular formula
- C12H19N
- Average molar mass
- 177.29 g/mol
- Monoisotopic mass
- 177.15174961
Names & identifiers
- Preferred name
- 4-Hexylaniline
- IUPAC
- 4-hexylaniline
- English name
- 4-Hexylaniline
- Molecular formula
- C12H19N
- Molecular weight
- 177.29
Names & synonyms
4-Hexylaniline33228-45-44-N-HexylanilineBenzenamine, 4-hexyl-p-Hexylanilinep-n-Hexylaniline4-HexylbenzenamineANILINE, (p-HEXYL)-4-hexylphenylamineDTXSID5040708BRN 2085111ANILINE, P-HEXYL-
Show more names
4-HexylanitineA-N-HEXYLANILINE(p-hexyl)-anilin4-Hexylaniline>4-hexylbenzenamine4-hexyl-benzenamin
EINECS 251-409-8UNII-U3C0879ZGCU3C0879ZGC4-12-00-02868 (Beilstein Handbook Reference)DTXCID3020708RefChem:99104Benzenamine, 4-hexyl-(9CI)251-409-8
Database identifiers
- CAS
33228-45-4- PubChem CID
- 36382
- DTXSID
DTXSID5040708- ChEMBL
CHEMBL3189026- UNII
- U3C0879ZGC
- EC Number
- 251-409-8
- Nikkaji
- J151.147E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Collision Cross Section162.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5040708]
Physicochemical properties
- Melting point
- -45 °C · -45°C (estimate)
- Boiling point
- 279 · 279-285 °C(lit.)
- Density
- 0.919 g/mL · 0.919 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.525(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- clear liquid
- pka
- 5 · 5.00±0.10(Predicted)
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 0.919 · 0.919
- Water Solubility
- Insoluble in water.
- Sensitive
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- BY2305000
- hs_code
- 29214990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Harmful
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses4-Hexylaniline is used in the fabrication of RP/ion-exchange, mixed-mode, monolithic materials for capillary LC. The product is dye stuff intermediate, yet it may use to manufacture the medicine
Uses4-Hexylaniline has been used in the preparation of stable ruthenium nanoparticles.
General Description4-Hexylaniline reacts with isatin (1H-indole-2,3-dione) to form Schiff base ligand (HL). Mesomorphic properties of imine compounds derived from 4-hexylaniline has been investigated using polarised light optical microscopy and differential scanning calorimetry.
Suppliers
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Related reactions
13 records
Compound notes
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