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Isopropylphenyl phosphate(CAS No. 68937-41-7)

Isopropylphenyl phosphate C27H33O4P (cas 68937-41-7) Molecular Structure

68937-41-7 Structure

Identification and Related Records

【Name】
Isopropylphenyl phosphate
【CAS Registry number】
68937-41-7
【Synonyms】
Isopropylated phenol phosphate
Phenol, isopropylated,phosphate (3:1)
Triisopropylated phenyl phosphate
IPPP
Isopropylphenyl phosphate(IPPP)
【EINECS(EC#)】
273-066-3
【Molecular Formula】
C27H33O4P (Products with the same molecular formula)
【Molecular Weight】
452.52
【Inchi】
InChI=1/C9H13O4P/c1-7(2)8-5-3-4-6-9(8)13-14(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
【Canonical SMILES】
CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C
【MOL File】
68937-41-7.mol

Chemical and Physical Properties

【Appearance】
Achromatic or Light-yellow Transparent Liquid
【Density】
1.1 (at 25℃)
【Melting Point】
-12 to -26℃
【Boiling Point】
480℃ (e)
【Refractive Index】
1.543
【Flash Point】
263.1 °C
【Water】
0.7-2.0
【Solubilities】
0.7-2.0
【Computed Properties】
Molecular Weight:452.522281 [g/mol]
Molecular Formula:C27H33O4P
XLogP3:7.4
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:9
Exact Mass:452.211646
MonoIsotopic Mass:452.211646
Topological Polar Surface Area:44.8
Heavy Atom Count:32
Formal Charge:0
Complexity:500
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:3
Feature 3D Ring Count:3
Effective Rotor Count:9
Conformer Sampling RMSD:1
CID Conformer Count:15

Safety and Handling

【HazardClass】
9
【Safety】
Low toxicity by ingestion, inhalation, and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
【PackingGroup 】
III
【Transport】
3077

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