2-methoxy-5-methyl-4-phenylaniline

• ChemBase ID: 7541
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(c(cc(c(c1)N)OC)c1ccccc1)C
• Canonical SMILES: COc1cc(c2ccccc2)c(cc1N)C
• InChI: InChI=1S/C14H15NO/c1-10-8-13(15)14(16-2)9-12(10)11-6-4-3-5-7-11/h3-9H,15H2,1-2H3
• InChIKey: NLPFRHHIACJMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methyl-4-phenylaniline
• IUPAC Traditional name: 2-methoxy-5-methyl-4-phenylaniline
• Synonyms: 5-Methyl-4-phenyl-o-anisidine

Database IDs

• CAS Number: 206761-76-4
• MDL Number: MFCD00270117
• PubChem SID: 160970848
• PubChem CID: 2759981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1124187
• LogD (pH = 7.4): 3.1468382
• Log P: 3.1472952
• Molar Refractivity: 67.399 cm^3
• Polarizability: 26.789534 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%