bis-[2,4,5-Trichloro-6-(pentyloxycarbonyl)phenyl]oxalate - CAS 30431-54-0
Catalog:
BB053889
Product Name:
bis-[2,4,5-Trichloro-6-(pentyloxycarbonyl)phenyl]oxalate
CAS:
30431-54-0
Synonyms:
Oxalic Acid Bis[2,4,5-trichloro-6-(pentyloxycarbonyl)phenyl] Ester; Ethanedioic acid, bis(3,4,6-trichloro-2-((pentyloxy)carbonyl)phenyl) ester
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BB053889
1 kg
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IUPAC Name: bis(3,4,6-trichloro-2-pentoxycarbonylphenyl) oxalate
Molecular Weight: 677.17
Molecular Formula: C26H24Cl6O8
Canonical SMILES: CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)C(=O)OCCCCC
InChI: InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChI Key: TZZLVFUOAYMTHA-UHFFFAOYSA-N
Boiling Point: 692.1±55.0 °C (Predicted)
Melting Point: 83 °C
Purity: ≥95%
Density: 1.434±0.06 g/cm3 (Predicted)
Appearance: White to Off-white Solid
GHS Hazard Statement: H302+H312+H332 (40%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (60%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H317 (40%): May cause an allergic skin reaction [Warning Sensitization, Skin]; H332 (60%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement: P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P313, P362+P364, and P501
Signal Word: Warning
Complexity: 795
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 675.957284
Formal Charge: 0
Heavy Atom Count: 40
Hydrogen Bond Acceptor Count: 8
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 673.960234
Rotatable Bond Count: 17
Topological Polar Surface Area: 105
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 10.6
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