4-(4-{4-[4-(4-aminophenoxy)benzoyl]benzoyl}phenoxy)aniline

• ChemBase ID: 149228
• Molecular Formular: C32H24N2O4
• Molecular Mass: 500.54396
• Monoisotopic Mass: 500.17360726
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1)Oc1ccc(cc1)N)C(=O)c1ccc(cc1)Oc1ccc(cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccc(cc1)N)c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C32H24N2O4/c33-25-9-17-29(18-10-25)37-27-13-5-23(6-14-27)31(35)21-1-2-22(4-3-21)32(36)24-7-15-28(16-8-24)38-30-19-11-26(34)12-20-30/h1-20H,33-34H2
• InChIKey: HKWWRLBGQRLBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{4-[4-(4-aminophenoxy)benzoyl]benzoyl}phenoxy)aniline
• IUPAC Traditional name: 4-(4-{4-[4-(4-aminophenoxy)benzoyl]benzoyl}phenoxy)aniline
• Synonyms: 1,4-Phenylenebis[[4-(4-aminophenoxy)phenyl]methanone]; 1,4-亚苯基二[[4-(4-氨基苯氧基)苯基]甲酮]

Database IDs

• CAS Number: 107194-50-3
• MDL Number: MFCD00274293
• PubChem SID: 24868895; 162243396
• PubChem CID: 4657281

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.189027
• LogD (pH = 7.4): 6.234084
• Log P: 6.2346745
• Molar Refractivity: 149.0914 cm^3
• Polarizability: 56.581787 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 238 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (H2NC6H4OC6H4CO)2C6H4

DETAILS

Sigma Aldrich - 454176

Packaging
1, 5 g in glass bottle