Chemical Properties of Benzene, 1-(bromomethyl)-3-nitro- (CAS 3958-57-4)

InChI

InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2

InChI Key

LNWXALCHPJANMJ-UHFFFAOYSA-N

Formula

C7H6BrNO2

SMILES

O=[N+]([O-])c1cccc(CBr)c1

Molecular Weight¹

216.03

CAS

3958-57-4

Other Names

• 3-Nitrobenzyl bromide
• Toluene, «alpha»-bromo-m-nitro-
• m-(Bromomethyl)nitrobenzene
• m-Nitro-«alpha»-bromotoluene
• m-Nitrobenzyl bromide
• «alpha»-Bromo-m-nitrotoluene
• «alpha»-bromo-3-nitrotoluene

• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[140.43; 314.20]	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			-9.39900e+00
Coefficient B			6.67960e-01
Coefficient C			-4.70960e-04
Coefficient D			1.26600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	140.43	J/mol×K	273.00	Calculated Property
Cp,gas	173.57	J/mol×K	353.78	Calculated Property
Cp,gas	202.32	J/mol×K	434.56	Calculated Property
Cp,gas	227.08	J/mol×K	515.33	Calculated Property
Cp,gas	248.24	J/mol×K	596.11	Calculated Property
Cp,gas	266.22	J/mol×K	676.89	Calculated Property
Cp,gas	281.40	J/mol×K	757.67	Calculated Property
Cp,gas	294.19	J/mol×K	838.44	Calculated Property
Cp,gas	304.99	J/mol×K	919.22	Calculated Property
Cp,gas	314.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-(bromomethyl)-3-nitro-.

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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