4-methoxy-N,N-diphenylaniline

• ChemBase ID: 142285
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: COc1ccc(cc1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17NO/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15H,1H3
• InChIKey: KIGTXAWIOISJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N,N-diphenylaniline
• IUPAC Traditional name: 4-methoxy-N,N-diphenylaniline
• Synonyms: 4-Methoxy-N,N-diphenylaniline; 4-Methoxytriphenylamine; 4-methoxytriphenylamine; 4-甲氧基-N,N-二苯基苯胺; 4-甲氧基三苯胺

Database IDs

• CAS Number: 4316-51-2
• MDL Number: MFCD03929020
• PubChem SID: 162236515; 24883435
• PubChem CID: 9882037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.137135
• LogD (pH = 7.4): 5.137135
• Log P: 5.137135
• Molar Refractivity: 85.6817 cm^3
• Polarizability: 33.23084 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C19H17NO

DETAILS

Sigma Aldrich - 646121

Packaging
1, 10 g in glass bottle