N-tert-butyl-3,5-dimethylaniline

• ChemBase ID: 140436
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: Cc1cc(cc(c1)NC(C)(C)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)NC(C)(C)C
• InChI: InChI=1S/C12H19N/c1-9-6-10(2)8-11(7-9)13-12(3,4)5/h6-8,13H,1-5H3
• InChIKey: HMWHVIXDKZHDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3,5-dimethylaniline
• IUPAC Traditional name: N-tert-butyl-3,5-dimethylaniline
• Synonyms: N-(1,1-Dimethylethyl)-3,5-dimethyl benzenamine; N-tert-Butyl-3,5-dimethylaniline; N-(1,1-二甲基乙基)-3,5-二甲基苯胺; N-叔丁基-3,5-二甲基苯胺

Database IDs

• CAS Number: 110993-40-3
• MDL Number: MFCD07440135
• PubChem SID: 24885410; 162234680
• PubChem CID: 5242234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3384154
• LogD (pH = 7.4): 3.5238624
• Log P: 3.5268264
• Molar Refractivity: 60.1398 cm^3
• Polarizability: 22.415712 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70 °C/0.75 mmHg
• Flash Point: 104 °C; 219.2 °F
• Density: 0.901 g/mL at 25 °C
• Refractive Index: n20/D 1.519

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H19N

DETAILS

Sigma Aldrich - 677981

Packaging
1 g in glass bottle