N,N-bis(propan-2-yl)aniline

• ChemBase ID: 147923
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: CC(C)N(c1ccccc1)C(C)C
• Canonical SMILES: CC(N(c1ccccc1)C(C)C)C
• InChI: InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: OVSARSKQWCLSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(propan-2-yl)aniline
• IUPAC Traditional name: N,N-diisopropylaniline
• Synonyms: N,N-Diisopropylaniline; N,N-Diisopropylaniline; N,N-二异丙苯胺

Database IDs

• CAS Number: 4107-98-6
• MDL Number: MFCD00048277
• PubChem SID: 24867307; 162242104
• PubChem CID: 61329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1245565
• LogD (pH = 7.4): 3.6162338
• Log P: 3.6280556
• Molar Refractivity: 58.8214 cm^3
• Polarizability: 22.577845 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96 °C/11 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.91 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95+%; 97%
• Linear Formula: C6H5N[CH(CH3)2]2

DETAILS

Sigma Aldrich - 436860

Packaging
1 g in glass bottle