3-Hydroxypropionitrile

• CAS: 109-78-4
• Catalog Number: ACM109784
• Category: Other Products
• Molecular Weight: 71.08g/mol
• Molecular Formula: C3H5NO;HOCH2CH2CN;C3H5NO
• 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
• 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