tert-butyl(phenylmethylidene)amine

• ChemBase ID: 89373
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N(=C\c1ccccc1)/C(C)(C)C
• Canonical SMILES: CC(/N=C/c1ccccc1)(C)C
• InChI: InChI=1S/C11H15N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-9H,1-3H3
• InChIKey: KFLSWDVYGSSZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(phenylmethylidene)amine
• IUPAC Traditional name: tert-butyl(phenylmethylidene)amine
• Synonyms: N-Benzylidene-tert-butylamine; N-tert-Butylbenzylimine 97%; N-苯亚甲基叔丁胺

Database IDs

• CAS Number: 6852-58-0
• MDL Number: MFCD00043553
• PubChem SID: 162076253; 24870474
• PubChem CID: 111240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2805233
• LogD (pH = 7.4): 2.7656214
• Log P: 2.9760454
• Molar Refractivity: 53.4014 cm^3
• Polarizability: 20.30871 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C
• Boiling Point: 113-114°C/26mm; 209 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.899; 0.906 g/mL at 25 °C(lit.)
• Refractive Index: 1.497; n20/D 1.52(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-40-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• 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%
• Linear Formula: C6H5CH=NC(CH3)3

DETAILS

Sigma Aldrich - 469637

Packaging
10 mL in glass bottle