4-dodecylaniline

• ChemBase ID: 108151
• Molecular Formular: C18H31N
• Molecular Mass: 261.44544
• Monoisotopic Mass: 261.24565
• SMILES: CCCCCCCCCCCCc1ccc(N)cc1
• Canonical SMILES: CCCCCCCCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3
• InChIKey: KLPPPIIIEMUEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-dodecylaniline
• IUPAC Traditional name: P-dodecylaniline
• Synonyms: 4-Dodecylaniline; p-DODECYLANILINE TECHNICAL GRADE; 4-十二烷基苯胺

Database IDs

• CAS Number: 104-42-7
• EC Number: 203-201-3
• MDL Number: MFCD00007919
• Beilstein Number: 2646305
• PubChem SID: 24853981; 162088349
• PubChem CID: 7701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.465649
• LogD (pH = 7.4): 6.5468554
• Log P: 6.5479965
• Molar Refractivity: 86.4106 cm^3
• Polarizability: 33.578594 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35-39 °C; 35-39 °C(lit.)
• Boiling Point: 220-221 °C/15 mmHg(lit.)
• Flash Point: 150 °C; 302 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC/NT); 97%
• Grade: purum; TECHNICAL
• Linear Formula: CH3(CH2)11C6H4NH2

DETAILS

MP Biomedicals - 05206249

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 233544

Packaging
5 g in glass bottle