Tert-Butylphenyl diphenyl phosphate

• CAS: 56803-37-3
• Catalog Number: ACM56803373-2
• Category: Main Products
• Molecular Weight: 382.39
• Molecular Formula: C22H23O4P
• Synonyms: 2-Tert-Butylphenyl diphenyl phosphate
• IUPAC Name: (2-tert-butylphenyl) diphenyl phosphate
• Canonical SMILES: CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
• InChI: VDIFKDMFGPIVCQ-UHFFFAOYSA-N
• InChI Key: InChI=1S/C22H23O4P/c1-22(2,3)20-16-10-11-17-21(20)26-27(23,24-18-12-6-4-7-13-18)25-19-14-8-5-9-15-19/h4-17H,1-3H3
• Boiling Point: 245-260 °C
• Flash Point: 224 °C
• Density: 1.180 g/cm3 at 25 °C
• Appearance: Colorless liquid
• Complexity: 465
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Exact Mass: 382.13339621
• Formal Charge: 0
• Heavy Atom Count: 27
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
• Isotope Atom Count: 0
• Monoisotopic Mass: 382.13339621
• Physical State: Solid
• Rotatable Bond Count: 7
• Topological Polar Surface Area: 44.8 Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0

Custom Q&A

What is the molecular formula of butylphenyl diphenyl phosphate?

The molecular formula of butylphenyl diphenyl phosphate is C22H23O4P.

What is the molecular weight of butylphenyl diphenyl phosphate?

The molecular weight of butylphenyl diphenyl phosphate is 382.4 g/mol.

When was butylphenyl diphenyl phosphate created and modified?

Butylphenyl diphenyl phosphate was created on August 8, 2005, and last modified on December 2, 2023.

What is the IUPAC name of butylphenyl diphenyl phosphate?

The IUPAC name of butylphenyl diphenyl phosphate is (4-butylphenyl) diphenyl phosphate.

What is the InChI of butylphenyl diphenyl phosphate?

The InChI of butylphenyl diphenyl phosphate is InChI=1S/C22H23O4P/c1-2-3-10-19-15-17-22(18-16-19)26-27(23,24-20-11-6-4-7-12-20)25-21-13-8-5-9-14-21/h4-9,11-18H,2-3,10H2,1H3.

What is the InChIKey of butylphenyl diphenyl phosphate?

The InChIKey of butylphenyl diphenyl phosphate is JCDJGJCAOAFHSD-UHFFFAOYSA-N.

What is the canonical SMILES of butylphenyl diphenyl phosphate?

The canonical SMILES of butylphenyl diphenyl phosphate is CCCCC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3.

What other identifiers are associated with butylphenyl diphenyl phosphate?

The CAS number associated with butylphenyl diphenyl phosphate is 75675-48-8, and the DSSTox Substance ID is DTXSID60997109.

What is the XLogP3 value of butylphenyl diphenyl phosphate?

The XLogP3 value of butylphenyl diphenyl phosphate is 6.5.

Is butylphenyl diphenyl phosphate a canonicalized compound?

Yes, butylphenyl diphenyl phosphate is a canonicalized compound according to PubChem.