CAS No.16051-87-9,3-CYANOPROPANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16051-87-9
Name:	3-CYANOPROPANOIC ACID
Article Data:	36

Formula:	C₄H₅NO₂
Molecular Weight:	99.0892
Synonyms:	3-Cyanopropanoic acid;3-Cyanopropionic acid;NSC 97378;b-Cyanopropionic acid;3-Carboxypropionitrile;Propionicacid, 3-cyano- (7CI,8CI);
Density:	1.2 g/cm³
Melting Point:	49.5-51.0℃
Boiling Point:	313.49 °C at 760 mmHg
Flash Point:	143.394 °C
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	26
PSA:	61.09000
LogP:	0.37478

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Specification

The Propanoic acid,3-cyano- is an organic compound with the formula C₄H₅NO₂. The IUPAC name of this chemical is 3-Cyanopropanoic acid. With the CAS registry number 16051-87-9, it is also named as 2-Cyanopropanoic acid. The product's category is Pharmacetical. Besides, its molecular weight is 99.09.

Physical properties about Propanoic acid,3-cyano- are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 61.09 Å²; (9)Index of Refraction: 1.447; (10)Molar Refractivity: 22.058 cm³; (11)Molar Volume: 82.571 cm³; (12)Polarizability: 8.745×10^-24 cm³; (13)Surface Tension: 51.673 dyne/cm; (14)Density: 1.2 g/cm³; (15)Flash Point: 143.394 °C; (16)Enthalpy of Vaporization: 60.983 kJ/mol; (17)Boiling Point: 313.49 °C at 760 mmHg.

Preparation: this chemical can be prepared by 3-Cyano-propionic acid ethyl ester. This reaction will need reagent NaY zeolite; H₂O. The reaction time is 2 hours. And this reaction will need heating. The yield is about 100%.

Uses of Propanoic acid,3-cyano-: it can be used to produce N-(3-Cyanopropanoyl)-L-phenylalanine methyl ester. It will need reagent N,N'-Dicyclohexylcarbodiimide and solvent CH₂Cl₂ with reaction time of 18 hours. The yield is about 69%.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C4H5NO2/c5-3-1-2-4(6)7/h1-2H2,(H,6,7)
(2)InChIKey: BXYQHDXDCJQOFD-UHFFFAOYAA
(3)Std. InChI: InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h1-2H2,(H,6,7)
(4)Std. InChIKey: BXYQHDXDCJQOFD-UHFFFAOYSA-N