4-octadecylaniline

• ChemBase ID: 148997
• Molecular Formular: C24H43N
• Molecular Mass: 345.60492
• Monoisotopic Mass: 345.33955038
• SMILES: CCCCCCCCCCCCCCCCCCc1ccc(cc1)N
• Canonical SMILES: CCCCCCCCCCCCCCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C24H43N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23/h19-22H,2-18,25H2,1H3
• InChIKey: CCRTYBGROAGVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octadecylaniline
• IUPAC Traditional name: 4-octadecylaniline
• Synonyms: 4-Octadecylaniline; 4-十八烷基苯胺

Database IDs

• CAS Number: 114235-67-5
• MDL Number: MFCD03093874
• PubChem SID: 162243167; 24853984
• PubChem CID: 3563365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 9.13306
• LogD (pH = 7.4): 9.214267
• Log P: 9.215408
• Molar Refractivity: 114.0166 cm^3
• Polarizability: 44.660812 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)
• Boiling Point: 240-245 °C/0.4 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)17C6H4NH2

DETAILS

Sigma Aldrich - 233579

Packaging
25 g in glass bottle