N-cyclohexylaniline

• ChemBase ID: 85738
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N(c1ccccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)Nc1ccccc1
• InChI: InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
• InChIKey: TXTHKGMZDDTZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylaniline
• IUPAC Traditional name: benzenamine, N-cyclohexyl-
• Synonyms: N-Phenylcyclohexylamine; N-Cyclohexylaniline; N-Cyclohexylaniline; N1-cyclohexylaniline; N-环己基苯胺

Database IDs

• CAS Number: 1821-36-9
• EC Number: 217-344-4
• MDL Number: MFCD00014284
• Beilstein Number: 2209864
• PubChem SID: 162072854; 24857658
• PubChem CID: 74567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.104313
• LogD (pH = 7.4): 3.2432005
• Log P: 3.2452946
• Molar Refractivity: 57.266 cm^3
• Polarizability: 21.83485 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-15°C
• Boiling Point: 191-192°C/73mm; 279°C
• Flash Point: 136 °C; 136°C; 136°C(277°F); 276.8 °F
• Density: 0.996; 0.996 g/mL at 20 °C(lit.); 1.0155
• Refractive Index: 1.560; n20/D 1.560

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/37/38
• Safety Statements: 23-36/37; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC/NT); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H17N

DETAILS

Sigma Aldrich - 29347

Packaging
10 mL in glass bottle