3-Hydroxypropionitrile

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Catalog Number
ACM109784
Product Name
3-Hydroxypropionitrile
Structure
Structure
CAS
109-78-4
Category
Heterocyclic Organic Compound
Description
Ethylene cyanohydrin is a colorless to yellow-brown liquid with a weak odor. Sinks and mixes with water. (USCG, 1999);COLOURLESS-TO-YELLOW LIQUID.
IUPAC Name
3-hydroxypropanenitrile
Molecular Weight
71.08g/mol
Molecular Formula
C3H5NO;HOCH2CH2CN;C3H5NO
Canonical SMILES
C(CO)C#N
InChI
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
InChI Key
WSGYTJNNHPZFKR-UHFFFAOYSA-N
Boiling Point
442 °F at 760 mm Hg (slight decomposition) (NTP, 1992);221.0 °C;221 °C
Melting Point
-51 °F (NTP, 1992);-46.0 °C;-46 °C;-46 °C
Flash Point
greater than 265 °F (NTP, 1992);265 °F (129 °C) (Open cup);129 °C o.c.
Density
1.047 at 68 °F (USCG, 1999);1.0404 @ 25 °C;Relative density (water = 1): 1.04
Solubility
greater than or equal to 100 mg/mL at 68° F (NTP, 1992);14.07 M;Miscible in ethanol; soluble in chloroform; slightly soluble in ethyl ether.;Miscible with acetone, methyl ethyl ketone, ethanol, chloroform, and diethyl ether; insoluble in benzene, carbon tetrachloride, and naphtha.;Miscible with acetone, methyl ethyl ketone, ethyl alcohol. Slightly sol in ether (2.3% w/w @ 15 °C). Insol in benzene, petr ether, carbon disulfide, carbon tetrachloride.;In water, 1X10+6 mg/l @ 20 °C;Solubility in water: miscible
Autoignition Temperature
922 °F (USCG, 1999);922 °F (494 °C);494 °C
Color/Form
WATER-WHITE LIQUID;Straw-colored liquid
Complexity
51.2
Covalently-Bonded Unit Count
1
Decomposition
WHEN HEATED OR ON CONTACT WITH ACID OR ACID FUMES, IT EMITS HIGHLY TOXIC FUMES OF CYANIDES.;228 °C
EC Number
203-704-8
Exact Mass
71.037114g/mol
Formal Charge
0
H-Bond Acceptor
2
H-Bond Donor
1
Heavy Atom Count
5
ICSC Number
1026
LogP
-0.94 (LogP);log Kow= -0.94;-0.94
Monoisotopic Mass
71.037114g/mol
NSC Number
2598
Refractive Index
Index of refraction: 1.4248 @ 20 °C/D
Rotatable Bond Count
1
RTECS Number
MU5250000
UNII
7V8108WN46
UN Number
2810
Vapor Density
2.5 (NTP, 1992) (Relative to Air);2.45 (AIR= 1);Relative vapor density (air = 1): 2.45
Vapor Pressure
0.08 mm Hg at 77 °F ; 20 mm Hg at 243° F (NTP, 1992);0.08 mmHg;0.08 MM HG @ 25 °C;Vapor pressure, Pa at 25 °C: 10.7
XLogP3
-0.9
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