Chemical Properties of 2-Amino-5-bromo-2'-fluorobenzophenone (CAS 1479-58-9)

InChI

InChI=1S/C13H9BrFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2

InChI Key

XCOKDXNGCQXFCV-UHFFFAOYSA-N

Formula

C13H9BrFNO

SMILES

Nc1ccc(Br)cc1C(=O)c1ccccc1F

Molecular Weight¹

294.12

CAS

1479-58-9

Other Names

• 2-Amino-2'-fluoro-5-bromobenzophenone
• Methanone, (2-amino-5-bromophenyl)(2-fluorophenyl)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• 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

Property	Value	Unit	Source
ΔfH°gas	-135.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.50	kJ/mol	Joback Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	3.401		Crippen Calculated Property
McVol	177.330	ml/mol	McGowan Calculated Property
Inp	[2079.00; 2090.00]
Inp	2079.00		NIST
Inp	2090.00		NIST
Inp	2079.00		NIST
Tboil	636.68	K	Relay (1.0) Calculated Property
Tfus	392.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.88; 484.97]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.71000e+00
Coefficient B			9.86400e-01
Coefficient C			-6.57180e-04
Coefficient D			1.61460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	217.88	J/mol×K	273.00	Calculated Property
Cp,gas	268.15	J/mol×K	353.78	Calculated Property
Cp,gas	312.08	J/mol×K	434.56	Calculated Property
Cp,gas	350.19	J/mol×K	515.33	Calculated Property
Cp,gas	382.97	J/mol×K	596.11	Calculated Property
Cp,gas	410.94	J/mol×K	676.89	Calculated Property
Cp,gas	434.62	J/mol×K	757.67	Calculated Property
Cp,gas	454.51	J/mol×K	838.44	Calculated Property
Cp,gas	471.12	J/mol×K	919.22	Calculated Property
Cp,gas	484.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Amino-5-bromo-2'-fluorobenzophenone.

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.
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