Chemical Properties of Clomiphene (CAS 911-45-5)

InChI

InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-

InChI Key

GKIRPKYJQBWNGO-QPLCGJKRSA-N

Formula

C26H28ClNO

SMILES

CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1

Molecular Weight¹

405.96

CAS

911-45-5

Other Names

• Clomifene
• Ethanamine, 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl-
• Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-
• 2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine
• 2-(p-(«beta»-Chloro-«alpha»-phenylstyryl)phenoxy)-triethylamine
• Cisclomiphene
• Clomiphene B
• 1-(p-(«beta»-Diethylaminoethoxy)-phenyl)-1,2-diphenylchloroethylene
• 2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1017.89; 1101.83]	J/mol×K	[955.71; 1198.45]
Cp,gas	1017.89	J/mol×K	955.71	Joback Calculated Property
Cp,gas	1034.27	J/mol×K	996.17	Joback Calculated Property
Cp,gas	1049.48	J/mol×K	1036.62	Joback Calculated Property
Cp,gas	1063.68	J/mol×K	1077.08	Joback Calculated Property
Cp,gas	1077.04	J/mol×K	1117.53	Joback Calculated Property
Cp,gas	1089.70	J/mol×K	1157.99	Joback Calculated Property
Cp,gas	1101.83	J/mol×K	1198.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Clomiphene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.