InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H

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Search term: QUGUFLJIAFISSW-UHFFFAOYAN
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Inherent Properties, Identifiers and References

ChemSpider ID:	21108550
Empirical Formula:	C₆H₄F₂
Molecular Weight:	114.0928
Nominal Mass:	114 Da
Average Mass:	114.0928 Da
Monoisotopic Mass:	114.028107 Da

Systematic Name:

SMILES:

Fc1ccc(F)cc1

InChI:

InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H

InChIKey:

QUGUFLJIAFISSW-UHFFFAOYAN

Std. InChI:

InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H

Std. InChIKey:

QUGUFLJIAFISSW-UHFFFAOYSA-N

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Supplemental Information

Links & References

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: -13

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 88-89

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 2(35F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.166

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4410

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: -1.97

No description available

miscellaneous

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,4-Difluorobenzene

benzene, 1,4-difluoro-

1,4-Difluorbenzol

1,4-Difluorobenzene 99%

1904541 [Beilstein]

208-742-9 [EINECS/ELINCS]

540-36-3 [RN]

para-difluorobenzene

p-difluorobenzene

TL8003545

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	2.39	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.39	ACD/LogD (pH 7.4):	2.39
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:	1.448	Molar Refractivity:	26.24 cm³
Molar Volume:	97.8 cm³	Polarizability:	10.4 10^-24cm³
Surface Tension:	26.2 dyne/cm	Density:	1.165 g/cm³
Flash Point:	2.1 °C	Enthalpy of Vaporization:	31.77 kJ/mol
Boiling Point:	90.4 °C at 760 mmHg	Vapour Pressure:	63.6 mmHg at 25°C