5-tert-butyl-2-methoxyaniline

• ChemBase ID: 91727
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: Nc1c(ccc(c1)C(C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1N)C(C)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,3)8-5-6-10(13-4)9(12)7-8/h5-7H,12H2,1-4H3
• InChIKey: DLTLFDQLMFMTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methoxyaniline
• IUPAC Traditional name: 5-tert-butyl-2-methoxyaniline
• Synonyms: 5-tert-Butyl-o-anisidine; 5-(tert-Butyl)-2-methoxyaniline; 5-tert-Butyl-2-methoxyaniline; 5-tert-Butyl-o-anisidine; 5-叔丁基-2-甲氧基苯胺; 5-叔丁基-邻茴香胺

Database IDs

• CAS Number: 3535-88-4
• MDL Number: MFCD00026299
• PubChem SID: 24865815; 162078426
• PubChem CID: 4176318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.483371
• LogD (pH = 7.4): 2.5310612
• Log P: 2.531705
• Molar Refractivity: 55.8875 cm^3
• Polarizability: 21.284275 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-30 °C(lit.); 29-30°C
• Boiling Point: 204-208 °C(lit.)
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 0.988; 0.988 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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%
• Linear Formula: (CH3)3CC6H3(OCH3)NH2

DETAILS

Sigma Aldrich - 412627

Packaging
10, 50 g in glass bottle