Chemical Properties of 2C-B-fly (CAS 178557-21-6)

InChI

InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2

InChI Key

YZDFADGMVOSVIX-UHFFFAOYSA-N

Formula

C12H14BrNO2

SMILES

NCCc1c2c(c(Br)c3c1OCC3)OCC2

Molecular Weight¹

284.15

CAS

178557-21-6

Other Names

• 1-(8-Bromo-2,3,6,7-tetrahydrodibenzo[1,2-b; 4,5-b']difuran-4-yl-2-aminoethane

• 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

Property	Value	Unit	Source
ω	0.6967		Relay (... Calculated Property
ΔfG°	159.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-164.60	kJ/mol	Relay (... Calculated Property
ΔfusH°	39.50	kJ/mol	Joback Calculated Property
ΔvapH°	91.10	kJ/mol	Relay (... Calculated Property
IE	7.88	eV	Relay (... Calculated Property
log10WS	-4.14		Relay (... Calculated Property
logPoct/wat	1.820		Crippen Calculated Property
McVol	173.680	ml/mol	McGowan Calculated Property
Pc	3543.08	kPa	Joback Calculated Property
Inp	[2133.00; 2226.00]
Inp	2133.00		NIST
Inp	2226.00		NIST
Inp	2133.00		NIST
Tboil	642.83	K	Relay (... Calculated Property
Tc	906.60	K	Relay (... Calculated Property
Tfus	441.65	K	Relay (... Calculated Property
Vc	0.652	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[467.21; 532.61]	J/mol×K	[740.95; 990.15]
Cp,gas	467.21	J/mol×K	740.95	Joback Calculated Property
Cp,gas	479.58	J/mol×K	782.48	Joback Calculated Property
Cp,gas	491.18	J/mol×K	824.02	Joback Calculated Property
Cp,gas	502.15	J/mol×K	865.55	Joback Calculated Property
Cp,gas	512.62	J/mol×K	907.08	Joback Calculated Property
Cp,gas	522.73	J/mol×K	948.62	Joback Calculated Property
Cp,gas	532.61	J/mol×K	990.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2C-B-fly.

Sources

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

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