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

• 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).
• 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
ΔfG°	159.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-129.43	kJ/mol	Joback Calculated Property
ΔfusH°	39.50	kJ/mol	Joback Calculated Property
ΔvapH°	74.43	kJ/mol	Joback Calculated Property
log10WS	-3.67		Crippen 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	740.95	K	Joback Calculated Property
Tc	990.15	K	Joback Calculated Property
Tfus	554.58	K	Joback Calculated Property
Vc	0.648	m3/kmol	Joback 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

• 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.