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 |
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°C at 760 mmHg |
Melting Point: | 82.0 - 84.0 °C |
Purity: | 95% |
Density: | 1.09g/cm3 |
Appearance: | White to off-white powder |
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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