pentyl 3,4,6-trichloro-2-[(2-oxo-2-{2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate

• ChemBase ID: 145934
• Molecular Formular: C26H24Cl6O8
• Molecular Mass: 677.18196
• Monoisotopic Mass: 673.96023381
• SMILES: CCCCCOC(=O)c1c(cc(c(c1OC(=O)C(=O)Oc1c(c(cc(c1Cl)Cl)Cl)C(=O)OCCCCC)Cl)Cl)Cl
• Canonical SMILES: CCCCCOC(=O)c1c(Cl)cc(c(c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(c1C(=O)OCCCCC)Cl)Cl)Cl
• InChI: InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
• InChIKey: PURKHUDOTFUVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 3,4,6-trichloro-2-[(2-oxo-2-{2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate
• IUPAC Traditional name: pentyl 3,4,6-trichloro-2-[(2-oxo-2-{2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate
• Synonyms: CPPO; Bis(2-carbopentyloxy-3,5,6-trichlorophenyl) oxalate; Bis(2-carbopentyloxy-3,5,6-trichlorophenyl) oxalate; Bis(3,5,6-trichloro-2-n-pentyloxycarbonylphenyl) oxalate; 双(2-戊氧羰基-3,5,6-三氯苯基)草酸酯; 双(3,5,6-三氯-2-正戊氧基羰基苯基)草酸酯

Database IDs

• CAS Number: 75203-51-9
• EC Number: 278-124-1
• MDL Number: MFCD00012038
• PubChem SID: 24864509; 162240134
• PubChem CID: 3018575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.978778
• LogD (pH = 7.4): 10.978778
• Log P: 10.978778
• Molar Refractivity: 153.3606 cm^3
• Polarizability: 60.492878 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-80 °C(lit.); 76-80°C

Safety Information

• Storage Warning: Moisture Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.5% (by AgNO3, titration); 95%
• Grade: technical grade
• Linear Formula: [CO2C6H(Cl)3CO2(CH2)4CH3]2

DETAILS

Sigma Aldrich - 393258

Packaging
5 g in glass bottle