4-methoxy-N-({4-[N-(4-methoxyphenyl)carboximidoyl]phenyl}methylidene)aniline

• ChemBase ID: 142202
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)/C=N/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)/C=N/c1ccc(cc1)OC
• InChI: InChI=1S/C22H20N2O2/c1-25-21-11-7-19(8-12-21)23-15-17-3-5-18(6-4-17)16-24-20-9-13-22(26-2)14-10-20/h3-16H,1-2H3
• InChIKey: WHVPISQBOXRCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({4-[N-(4-methoxyphenyl)carboximidoyl]phenyl}methylidene)aniline
• IUPAC Traditional name: 4-methoxy-N-({4-[N-(4-methoxyphenyl)carboximidoyl]phenyl}methylidene)aniline
• Synonyms: N,N′-(1,4-Phenylenedimethylidene)bis(4-methoxyaniline); N,N′-Terephthalylidenedi-p-anisidine; Terephthalbis(4-methoxyaniline); Terephthalbis(p-anisidine); N,N′-Terephthalylidene-bis(4-methoxyaniline); N,N′-(1,4-亚苯基二次甲基)双(4-甲氧基苯胺); N,N′-对苯二亚甲基二对茴香胺; 对苯二甲酸双(4-甲氧基苯胺); 对苯二甲酸双(对茴香胺); N,N′-对苯二亚甲基-双(4-甲氧基苯胺)

Database IDs

• CAS Number: 3525-51-7
• MDL Number: MFCD00025802
• PubChem SID: 24883627; 162236432
• PubChem CID: 295541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4036374
• LogD (pH = 7.4): 5.4063897
• Log P: 5.406425
• Molar Refractivity: 109.6436 cm^3
• Polarizability: 39.650513 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 223-227 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H20N2O2

DETAILS

Sigma Aldrich - 649023

Packaging
1, 5 g in glass bottle