Chemical Properties of Benzenamine, 4-bromo-2-chloro-

InChI

InChI=1S/C6H5BrClN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

InChI Key

INMZDDDQLHKGPF-UHFFFAOYSA-N

Formula

C6H5BrClN

SMILES

Nc1ccc(Br)cc1Cl

Molecular Weight¹

206.47

Other Names

• 2-Chloro-4-bromoaniline
• 4-Bromo-2-chloroaniline
• 4-Bromo-2-chlorobenzenamine
• Aniline, 4-bromo-2-chloro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfusH°	19.24	kJ/mol	Joback Calculated Property
ΔvapH°	67.17	kJ/mol	Relay (1.0) Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-2.59		Relay (1.0) Calculated Property
logPoct/wat	2.685		Crippen Calculated Property
McVol	111.360	ml/mol	McGowan Calculated Property
Inp	[1377.00; 1379.00]
Inp	1377.00		NIST
Inp	1377.00		NIST
Inp	1379.00		NIST
Inp	1377.00		NIST
Tboil	526.28	K	Relay (1.0) Calculated Property
Tfus	343.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[128.37; 257.58]	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			1.97000e+01
Coefficient B			4.82800e-01
Coefficient C			-3.34920e-04
Coefficient D			9.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	128.37	J/mol×K	273.00	Calculated Property
Cp,gas	152.57	J/mol×K	353.78	Calculated Property
Cp,gas	173.64	J/mol×K	434.56	Calculated Property
Cp,gas	191.88	J/mol×K	515.33	Calculated Property
Cp,gas	207.55	J/mol×K	596.11	Calculated Property
Cp,gas	220.96	J/mol×K	676.89	Calculated Property
Cp,gas	232.38	J/mol×K	757.67	Calculated Property
Cp,gas	242.10	J/mol×K	838.44	Calculated Property
Cp,gas	250.41	J/mol×K	919.22	Calculated Property
Cp,gas	257.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenamine, 4-bromo-2-chloro-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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