2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide

• ChemBase ID: 137613
• Molecular Formular: C25H33Cl2NO3
• Molecular Mass: 466.44042
• Monoisotopic Mass: 465.18374928
• SMILES: CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(=O)Nc1cc(c(c(c1O)Cl)C)Cl
• Canonical SMILES: CCC(c1cc(ccc1OCC(=O)Nc1cc(Cl)c(c(c1O)Cl)C)C(CC)(C)C)(C)C
• InChI: InChI=1S/C25H33Cl2NO3/c1-8-24(4,5)16-10-11-20(17(12-16)25(6,7)9-2)31-14-21(29)28-19-13-18(26)15(3)22(27)23(19)30/h10-13,30H,8-9,14H2,1-7H3,(H,28,29)
• InChIKey: RGIVHZWXUHEZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
• IUPAC Traditional name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
• Synonyms: N-(3,5-Dichloro-2-hydroxy-4-methylphenyl)-2-(2,4-di-tert-pentylphenoxy)acetamide; 2-(2,4-二-1,1-二甲基丙基苯氧基乙酰氨基)-4,6-二氯-5-甲基苯酚

Database IDs

• CAS Number: 20364-09-4
• EC Number: 243-765-8
• MDL Number: MFCD00128813
• PubChem SID: 162231875; 24863114
• PubChem CID: 88509

CALCULATED PROPERTIES

• Acid pKa: 6.8815618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 8.10752
• LogD (pH = 7.4): 7.502646
• Log P: 8.125055
• Molar Refractivity: 130.0486 cm^3
• Polarizability: 49.860317 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-162 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: [C2H5C(CH3)2]2C6H3OCH2CONHC6HCl2(OH)CH3

DETAILS

Sigma Aldrich - 371548

Packaging
5, 25 g in glass bottle