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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1017.81; 1101.75]	J/mol×K	[955.51; 1198.20]
Cp,gas	1017.81	J/mol×K	955.51	Joback Calculated Property
Cp,gas	1034.18	J/mol×K	995.96	Joback Calculated Property
Cp,gas	1049.40	J/mol×K	1036.41	Joback Calculated Property
Cp,gas	1063.61	J/mol×K	1076.85	Joback Calculated Property
Cp,gas	1076.96	J/mol×K	1117.30	Joback Calculated Property
Cp,gas	1089.63	J/mol×K	1157.75	Joback Calculated Property
Cp,gas	1101.75	J/mol×K	1198.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to Clomiphene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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