Basic information
- Standard SMILES
CCCCCCCCCCCCc1ccc(N)cc1- InChIKey
KLPPPIIIEMUEGP-UHFFFAOYSA-N- Molecular formula
- C18H31N
- Average molar mass
- 261.4 g/mol
- Monoisotopic mass
- 261.24564999
Names & identifiers
- Preferred name
- 4-Dodecylaniline
- IUPAC
- 4-dodecylaniline
- English name
- 4-Dodecylaniline
- Molecular formula
- C18H31N
- Molecular weight
- 261.45
Names & synonyms
4-DodecylanilineBenzenamine, 4-dodecyl-4-n-DodecylamineEINECS 203-201-3DTXSID8021858RefChem:98786DTXCID401858203-201-3KLPPPIIIEMUEGP-UHFFFAOYSA-N104-42-7P-DODECYLANILINE4-Dodecylphenylamine
Show more names
PARA DODECYL ANILINE4-dodecyl-benzenamin4-Dodecylaniline 97%4-dodecyl-Benzenamine4-dodecylibenzenamine
MFCD00007919P-dodecyl anilinep-n-dodecylanilineparadodecyl aniline4-n-dodecylaniline4-Dodecylaniline, 97%p-DODECYLANILINE, TECHSCHEMBL112609
Database identifiers
- CAS
104-42-7- PubChem CID
- 7701
- DTXSID
DTXSID8021858- EC Number
- 203-201-3
- Nikkaji
- J60.105E
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 11
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Melting point
- 35 · 35-39 °C (lit.)
- Boiling point
- 220 · 220-221 °C/15 mmHg (lit.)
- Density
- 0.8907 · 0.8907 (estimate)
- refractive index
- 1.508 · 1.5080 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.95 · 4.95±0.10(Predicted)
- form
- Solid
- color
- White to Light yellow to Light orange
- BRN
- 2646305 · 2646305
- InChI
- 1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3
- InChIKey
- KLPPPIIIEMUEGP-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCc1ccc(N)cc1
- CAS DataBase Reference
- 104 · 104-42-7(CAS DataBase Reference)
- NIST Chemistry Reference
- P-dodecylaniline(104-42-7)
- EPA Substance Registry System
- p-Dodecylaniline (104-42-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H400
- Precautionary statements
- 264 · P264-P270-P273-P301+P312-P391-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-24/25
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2921.49 · 2921.49.4500
- HazardClass
- 9 · 9
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2921.49.4500
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn
- safety_code
- 22-24/25
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H400
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1
- Precautionary statements
- P264-P270-P273-P301+P312-P391-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-dodecyl-: ACTIVE
Applications
Uses4-Dodecylaniline has been used: in the synthesis of sodium 4-dodecylphenylazosulfonate, to investigate the water solubilization of single-walled carbon nanotubes (SWNTs), in proton transfer step during molecular oxygen (O2) reduction by decamethylferrocene (DMFc).
Uses4-Dodecylaniline has been used:in the synthesis of sodium 4-dodecylphenylazosulfonateto investigate the water solubilization of single-walled carbon nanotubes (SWNTs)in proton transfer step during molecular oxygen (O2) reduction by decamethylferrocene (DMFc)
Upstream & downstream products
Upstream raw materials
Downstream products
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