4-hexadecylaniline

• ChemBase ID: 148771
• Molecular Formular: C22H39N
• Molecular Mass: 317.55176
• Monoisotopic Mass: 317.30825025
• SMILES: CCCCCCCCCCCCCCCCc1ccc(cc1)N
• Canonical SMILES: CCCCCCCCCCCCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16,23H2,1H3
• InChIKey: RBCCQATUVPNPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexadecylaniline
• IUPAC Traditional name: 4-hexadecylaniline
• Synonyms: 4-Hexadecylaniline; 4-十六烷基苯胺

Database IDs

• CAS Number: 79098-13-8
• MDL Number: MFCD00007920
• PubChem SID: 162242946; 24853983
• PubChem CID: 571906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.243923
• LogD (pH = 7.4): 8.3251295
• Log P: 8.326271
• Molar Refractivity: 104.8146 cm^3
• Polarizability: 40.96674 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-56 °C(lit.)
• Boiling Point: 254-255 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)15C6H4NH2

DETAILS

Sigma Aldrich - 233560

Packaging
5 g in glass bottle