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- Non-standard isotope

Nitrobenzene-d5

ChemSpider ID: 109825
Molecular Formula: C₆D₅NO₂
Average mass: 128.140198 Da
Monoisotopic mass: 128.063416 Da
Systematic name

Nitro(²H₅)benzene
SMILES and InChIs

SMILES:

[2H]c1c(c([2H])c([2H])c([2H])c1[2H])[N+]([O-])=O Copied

Std. InChI:

InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D Copied

Std. InChIKey:

LQNUZADURLCDLV-RALIUCGRSA-N Copied
Cite this record
CSID:109825, http://www.chemspider.com/Chemical-Structure.109825.html (accessed 22:41, May 21, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

6 deg C (6 °C) Alfa Aesar

Experimental Boiling Point:

211 deg C (211 °C) Alfa Aesar

88 C (88 °C) Oxford University Chemical Safety Data

Experimental Flash Point:

88 deg C (88 °C) Alfa Aesar

(Liquid) Alfa Aesar

87 C (87 °C) Oxford University Chemical Safety Data

Miscellaneous

Stability:

Stable. Hygroscopic. Combustible. Incompatible with strongoxidizing agents, strong reducing agents, strong bases. Oxford University Chemical Safety Data

Safety:

DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar

Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.921	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.92	ACD/LogD (pH 7.4):	1.92
ACD/BCF (pH 5.5):	16.99	ACD/BCF (pH 7.4):	16.99
ACD/KOC (pH 5.5):	264.31	ACD/KOC (pH 7.4):	264.31
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	45.82 Å²
Index of Refraction:	1.561	Molar Refractivity:	32.798 cm³
Molar Volume:	101.275 cm³	Polarizability:	13.002 10^-24cm³
Surface Tension:	45.3129997253418 dyne/cm	Density:	1.265 g/cm³
Flash Point:	81.413 °C	Enthalpy of Vaporization:	42.885 kJ/mol
Boiling Point:	210.799 °C at 760 mmHg	Vapour Pressure:	0.273999989032745 mmHg at 25°C

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Toxicology/Environmental Databases	Virtual Library

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Nitrobenzene-d5

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Nitrobenzene-d5

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