4-Pentylaniline
Basic information
- CAS
33228-44-3- Standard SMILES
CCCCCc1ccc(N)cc1- InChIKey
DGFTWBUZRHAHTH-UHFFFAOYSA-N- Molecular formula
- C11H17N
- Average molar mass
- 163.26 g/mol
- Monoisotopic mass
- 163.13609955
Names & identifiers
- Preferred name
- 4-Pentylaniline
- IUPAC
- 4-pentylaniline
- English name
- 4-Pentylaniline
- Molecular formula
- C11H17N
- Molecular weight
- 163.26
Names & synonyms
4-PentylanilineBenzenamine, 4-pentyl-p-Amylanilinep-Pentylaniline4-n-pentylanilinep-n-PentylanilineUNII-8ROJ0G9HIUDTXSID00407078ROJ0G9HIUp-n-AmylanilineANILINE, P-PENTYL-4-pentylbenzenamine
Show more names
Amylaniline4-N-AMYLANILINE4-Amylaniline >
DTXCID8020707J153.245FRefChem:100307622-989-3DGFTWBUZRHAHTH-UHFFFAOYSA-NInChI=1/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H33228-44-34-Amylaniline
Database identifiers
- CAS
33228-44-3- PubChem CID
- 93162
- DTXSID
DTXSID0040707- ChEMBL
CHEMBL1864389- UNII
- 8ROJ0G9HIU
- EC Number
- 622-989-3
- Nikkaji
- J153.245F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
LogP3.39
Collision Cross Section156.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0040707]
Physicochemical properties
- Melting point
- 46.25 °C · 46.25°C (estimate)
- Boiling point
- 130 °C · 130 °C
- Density
- 0.919 g/mL · 0.919 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.53(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- pka
- 5.1 · 5.10±0.10(Predicted)
- color
- Colorless to Brown
- Water Solubility
- Sparingly soluble in water.
- InChI
- 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3
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
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 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29214990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-pentyl-: ACTIVE
Applications
Uses4-Pentylaniline was used in the synthesis of 4-[(4′-pentyl)azo]phenol (5Az-OH) by diazo-coupling reaction with phenol.
Upstream & downstream products
Downstream products
Related reactions
12 records
Compound notes
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