InChI=1/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3

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Search term: PLXBWEPPAAQASG-UHFFFAOYAL
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Inherent Properties, Identifiers and References

ChemSpider ID:	21171402
Empirical Formula:	C₄H₈N₂
Molecular Weight:	84.1197
Nominal Mass:	84 Da
Average Mass:	84.1197 Da
Monoisotopic Mass:	84.068748 Da

Systematic Name:

2-dimethylaminoacetonitrile

SMILES:

N#CCN(C)C

InChI:

InChI=1/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3

InChIKey:

PLXBWEPPAAQASG-UHFFFAOYAL

Std. InChI:

InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3

Std. InChIKey:

PLXBWEPPAAQASG-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 137-138

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: 36(96F)

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: 0.863

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: 1.4100

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

miscellaneous

Safety: DANGER: POISON, FLAMMABLE, causes CNS injury

See Chemical Safety

Names and Synonyms

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

(Dimethylamino)acetonitrile

acetonitrile, 2-(dimethylamino)-

213-140-4 [EINECS/ELINCS]

926-64-7 [RN]

dimethylaminoacetonitrile

Dimethylamino-acetonitrile

Dimethylcyanocacetamide

N,N-Dimethylglycinonitrile

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:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	27.03 Å²
Index of Refraction:	1.422	Molar Refractivity:	24.21 cm³
Molar Volume:	95.1 cm³	Polarizability:	9.59 10^-24cm³
Surface Tension:	31.3 dyne/cm	Density:	0.883 g/cm³
Flash Point:	33 °C	Enthalpy of Vaporization:	37.48 kJ/mol
Boiling Point:	137.5 °C at 760 mmHg	Vapour Pressure:	7.03 mmHg at 25°C