4-hexylaniline

• ChemBase ID: 79589
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: Nc1ccc(cc1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3
• InChIKey: OVEMTTZEBOCJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexylaniline
• IUPAC Traditional name: aniline, (p-hexyl)-
• Synonyms: 4-Hexylaniline; 4-Hexylaniline; 4-n-Hexylaniline; 4-己基苯胺; 4-正己基苯胺

Database IDs

• CAS Number: 33228-45-4
• EC Number: 251-409-8
• MDL Number: MFCD00007927
• PubChem SID: 162044352; 24853978
• PubChem CID: 36382

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7982368
• LogD (pH = 7.4): 3.8794432
• Log P: 3.8805845
• Molar Refractivity: 58.8046 cm^3
• Polarizability: 22.496403 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 279-285 °C(lit.); 283-285°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.5250; n20/D 1.525(lit.)

Safety Information

• Storage Warning: Harmful
• RTECS: BY2305000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 90%; 95+%; 97%; 98%
• Grade: technical grade
• Linear Formula: CH3(CH2)5C6H4NH2

DETAILS

Sigma Aldrich - 233501

Packaging
5, 25 g in glass bottle