4-methoxy-3-methylaniline

• ChemBase ID: 143093
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Cc1cc(ccc1OC)N
• Canonical SMILES: COc1ccc(cc1C)N
• InChI: InChI=1S/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3
• InChIKey: NFWPZNNZUCPLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylaniline
• IUPAC Traditional name: 4-methoxy-3-methylaniline
• Synonyms: 4-methoxy-3-methylaniline; 3-Methyl-4-methoxyaniline; 4-Methoxy-3-methylaniline; 4-Methoxy-3-methylphenylamine; 4-甲氧基-3-甲基苯胺

Database IDs

• CAS Number: 136-90-3
• MDL Number: MFCD07779234
• PubChem SID: 162237316
• PubChem CID: 67297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2575237
• LogD (pH = 7.4): 1.4959822
• Log P: 1.50007
• Molar Refractivity: 42.2628 cm^3
• Polarizability: 15.751657 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; 57-60 °C
• Hydrophobicity(logP): 1.503

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 724661

Packaging
1 g in glass bottle