4-Octylaniline
Basic information
- CAS
16245-79-7- Standard SMILES
CCCCCCCCc1ccc(N)cc1- InChIKey
ORKQJTBYQZITLA-UHFFFAOYSA-N- Molecular formula
- C14H23N
- Average molar mass
- 205.34 g/mol
- Monoisotopic mass
- 205.18304974
Names & identifiers
- Preferred name
- 4-Octylaniline
- IUPAC
- 4-octylaniline
- English name
- 4-n-Octylaniline
- Molecular formula
- C14H23N
- Molecular weight
- 205.34
Names & synonyms
4-Octylaniline4-n-Octylaniline16245-79-7p-OctylanilineBenzenamine, 4-octyl-4-Octylphenylamine4-octylbenzenaminep-n-octylanilineO9FN212WZZEINECS 240-358-7ANILINE, P-OCTYL-DTXSID6022266
Show more names
4-octyl-Octylaniline4-n-Octylaniline>TIMTEC-BB SBB008315
RefChem:526074DTXCID802266240-358-74-octyl anilineMFCD00007929SCHEMBL111952AKOS015839936SB78179
Database identifiers
- CAS
16245-79-7- PubChem CID
- 85346
- DTXSID
DTXSID6022266- UNII
- O9FN212WZZ
- EC Number
- 240-358-7
- Nikkaji
- J46.001J
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 17 °C · 17°C
- Boiling point
- 175 °C/13 · 175 °C/13 mmHg (lit.)
- Density
- 0.898 g/mL · 0.898 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.516(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to lump to clear liquid
- pka
- 4.96 · 4.96±0.10(Predicted)
- color
- White or Colorles to Yellow to Orange
- Water Solubility
- Insoluble in water.
- InChI
- InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3
- InChIKey
- ORKQJTBYQZITLA-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(CCCCCCCC)C=C1
- CAS DataBase Reference
- 16245 · 16245-79-7(CAS DataBase Reference)
- FDA UNII
- 9 FN212WZZ · O9FN212WZZ
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 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (11.4%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29214990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335-H400
- Hazard Classifications
- Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Uses4-Octylaniline can be been used as an extractant during the extraction of microgram level concentrations of ruthenium(IV) from halide medium. It can also been used in the synthesis of selective benzimidazole based analogs of sphingosine-1-phosphate.
Uses4-Octylaniline has been used as an extractant during the extraction of microgram level concentrations of ruthenium(IV) from halide medium. It has also been used in the synthesis of selective benzimidazole based analogs of sphingosine-1-phosphate.
General DescriptionMicrometer-sized oil droplet of 4-octylaniline containing 5 mol% of an amphiphilic catalyst exhibits a self-propelled motion, producing tiny oil droplets. Kinetics of proton transfer facilitated by 4-octylaniline across the water/1,2-dichloroethane interface has been investigated by cyclic voltammetry and ac impedance.
Upstream & downstream products
Downstream products
Related reactions
59 records
Compound notes
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