2-methoxy-5-(2-methylpropyl)aniline

• ChemBase ID: 299027
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CC(C)Cc1ccc(c(c1)N)OC
• Canonical SMILES: COc1ccc(cc1N)CC(C)C
• InChI: InChI=1S/C11H17NO/c1-8(2)6-9-4-5-11(13-3)10(12)7-9/h4-5,7-8H,6,12H2,1-3H3
• InChIKey: HCPDXFRQLHTUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(2-methylpropyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(2-methylpropyl)aniline
• Synonyms: 5-tert-Butyl-o-anisidine; 5-tert-Butyl-2-methoxyaniline

Database IDs

• CAS Number: 3535-88-4
• MDL Number: MFCD00026299
• PubChem SID: 180684558
• PubChem CID: 39237081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6213236
• LogD (pH = 7.4): 2.6754897
• Log P: 2.6762264
• Molar Refractivity: 56.0134 cm^3
• Polarizability: 21.28561 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-30°C
• Boiling Point: 204-208°C
• Flash Point: 113°C(235°F)
• Density: 0.988

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%