2-methoxy-4-methylaniline

• ChemBase ID: 143389
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Cc1ccc(c(c1)OC)N
• Canonical SMILES: COc1cc(C)ccc1N
• InChI: InChI=1S/C8H11NO/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,9H2,1-2H3
• InChIKey: CJJLEUQMMMLOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methylaniline
• IUPAC Traditional name: 2-methoxy-4-methylaniline
• Synonyms: 2-methoxy-4-methylaniline; 4-Methyl-o-anisidine; 2-Methoxy-4-methylaniline

Database IDs

• CAS Number: 39538-68-6
• MDL Number: MFCD06408246
• PubChem SID: 162237609
• PubChem CID: 170219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4185742
• LogD (pH = 7.4): 1.4989415
• Log P: 1.50007
• Molar Refractivity: 42.2628 cm^3
• Polarizability: 15.752074 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C
• Flash Point: 104 °C; 219.2 °F
• Density: 1.043 g/mL at 25 °C
• Hydrophobicity(logP): 1.683

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

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H11NO

DETAILS

Sigma Aldrich - 733067

Packaging
1 g in glass bottle