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CAS 1241-94-7 2-Ethylhexyl Diphenyl Phosphate molecular structure lightbox
CAS RN: 1241-94-7

2-Ethylhexyl Diphenyl Phosphate

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  • Product code: ICTP1021
  • Purity/Analytical Methods: >90.0%(GC)
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1241-94-7 / 2-ethylhexyl diphenyl phosphate

Standard CAS: 1241-94-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1241-94-7
Multi CAS
No
Molecular Formula
C20H27O4P
Molecular Weight
362.400000
Exact Mass
362.164696
SMILES
CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
InChIKey
CGSLYBDCEGBZCG-UHFFFAOYSA-N

Physical Properties

Melting Point
-30 °C
Boiling Point
375 °C BP: 232 °C at 5 mm Hg
Density
1.090 g/cu cm at 25 °C
Physical Description
2-ethylhexyl diphenyl phosphate is a pale yellow liquid. Insoluble in water. (NTP, 1992) Liquid Pale yellow liquid; [CAMEO]
Appearance
Liquid
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992) Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature: 2 - 8 °C

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
101
TPSA
44.76

LogP / Solubility

WLOGP
6.49
MLOGP
5.73
XLogP3
6.3
Consensus LogP
6.17
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H331 (12%): Toxic if inhaled [Danger Acute toxicity, inhalation] H400 (61.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (56.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H411 (26.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P261, P271, P273, P304+P340, P316, P321, P391, P403+P233, P405, and P501 P260, P319, and P501

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