3-methoxy-N,N-diphenylaniline

• ChemBase ID: 141898
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: COc1cccc(c1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17NO/c1-21-19-14-8-13-18(15-19)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-15H,1H3
• InChIKey: MVIPGWFTBPVNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N,N-diphenylaniline
• IUPAC Traditional name: 3-methoxy-N,N-diphenylaniline
• Synonyms: 3-Methoxytriphenylamine; 3-甲氧基三苯基胺

Database IDs

• CAS Number: 20588-62-9
• MDL Number: MFCD06200727
• PubChem SID: 162236131; 24883100
• PubChem CID: 14746719

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: 33.231827 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 130-135 °C/0.6 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.6550(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 640549

Packaging
1, 5 g in glass bottle