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69500-29-4 molecular structure
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phenyl bis[2-(propan-2-yl)phenyl] phosphate

ChemBase ID: 162334
Molecular Formular: C24H27O4P
Molecular Mass: 410.442541
Monoisotopic Mass: 410.16469597
SMILES and InChIs

SMILES:
O(P(=O)(Oc1c(cccc1)C(C)C)Oc1c(cccc1)C(C)C)c1ccccc1
Canonical SMILES:
CC(c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1)C
InChI:
InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3
InChIKey:
RMNODSGCFHVNDC-UHFFFAOYSA-N

Cite this record

CBID:162334 http://www.chembase.cn/molecule-162334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl bis[2-(propan-2-yl)phenyl] phosphate
IUPAC Traditional name
bis(2-isopropylphenyl) phenyl phosphate
Synonyms
Phosphoric Acid Bis[2-(1-methylethyl)phenyl] Phenyl Ester
Bis(o-isopropylphenyl) Phenyl Phosphate
Bis(2-isopropylphenyl) Phenyl Phosphate
CAS Number
69500-29-4
PubChem SID
162256469
PubChem CID
34149

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B451445 external link Add to cart
PubChem 34149 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 34149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.577672  LogD (pH = 7.4) 7.577672 
Log P 7.577672  Molar Refractivity 115.8132 cm3
Polarizability 45.69156 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B451445 external link
Bis(2-isopropylphenyl) Phenyl Phosphate is a triaryl phosphate used as plasticizers in polyvinyl chloride (PVC) as well as a flame retardant. Studies show that Bis(2-isopropylphenyl) Phenyl Phosphate inhibits the human androgen receptor.

REFERENCES

REFERENCES

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  • • Duke, A.J.: Chimia, 32, 457 (1978)
  • • Honkakoski, P. et al.: Biochem. Pharmacol., 67, 97 (1978)
  • • Nobile, E.R. et al.: Bull. Environ. Contam. Toxicol., 25, 755 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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