N-hexylaniline

• ChemBase ID: 141495
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: CCCCCCNc1ccccc1
• Canonical SMILES: CCCCCCNc1ccccc1
• InChI: InChI=1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3
• InChIKey: OXHJCNSXYDSOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexylaniline
• IUPAC Traditional name: N-hexylaniline
• Synonyms: N-Hexylaniline; N-己基苯胺

Database IDs

• CAS Number: 4746-32-1
• MDL Number: MFCD00462723
• PubChem SID: 162235729; 24885154
• PubChem CID: 138340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5462012
• LogD (pH = 7.4): 3.6574395
• Log P: 3.6590602
• Molar Refractivity: 59.3274 cm^3
• Polarizability: 22.579058 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-145 °C/15 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 0.8994 g/mL at 25 °C
• Refractive Index: n20/D 1.5228

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 98%
• Empirical Formula (Hill Notation): C12H19N

DETAILS

Sigma Aldrich - 673285

Packaging
5 g in glass bottle