4-octylaniline

• ChemBase ID: 149313
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: CCCCCCCCc1ccc(cc1)N
• Canonical SMILES: CCCCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3
• InChIKey: ORKQJTBYQZITLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octylaniline
• IUPAC Traditional name: 4-octylaniline
• Synonyms: 4-n-Octylaniline; 4-Octylaniline; 4-Octylaniline; 4-正辛基苯胺; 4-辛基苯胺

Database IDs

• CAS Number: 16245-79-7
• EC Number: 240-358-7
• MDL Number: MFCD00007929
• PubChem SID: 162243481; 24853979
• PubChem CID: 85346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.687374
• LogD (pH = 7.4): 4.7685804
• Log P: 4.769722
• Molar Refractivity: 68.0066 cm^3
• Polarizability: 26.19046 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175 °C/13 mmHg(lit.); 175°C/13mm
• Flash Point: 110°C(230°F); 113 °C; 235.4 °F
• Density: 0.898; 0.898 g/mL at 25 °C(lit.)
• Refractive Index: 1.516; n20/D 1.516(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22; 36/37/38
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3(CH2)7C6H4NH2

DETAILS

Sigma Aldrich - 233528

Packaging
1 g in glass bottle