4-tetradecylaniline

• ChemBase ID: 149034
• Molecular Formular: C20H35N
• Molecular Mass: 289.4986
• Monoisotopic Mass: 289.27695013
• SMILES: CCCCCCCCCCCCCCc1ccc(cc1)N
• Canonical SMILES: CCCCCCCCCCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C20H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(21)18-16-19/h15-18H,2-14,21H2,1H3
• InChIKey: WKYFQPQIOXXPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tetradecylaniline
• IUPAC Traditional name: 4-tetradecylaniline
• Synonyms: 4-Tetradecylaniline; 4-十四烷基苯胺

Database IDs

• CAS Number: 91323-12-5
• MDL Number: MFCD00009804
• PubChem SID: 24853982; 162243203
• PubChem CID: 145224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.3547864
• LogD (pH = 7.4): 7.4359927
• Log P: 7.437134
• Molar Refractivity: 95.6126 cm^3
• Polarizability: 37.272663 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-49 °C(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: 26-36/37/39
• 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)13C6H4NH2

DETAILS

Sigma Aldrich - 233552

Packaging
25 g in glass bottle