-
Name
3-CYANOPROPANOIC ACID
- EINECS
- CAS No. 16051-87-9
- Article Data36
- CAS DataBase
- Density 1.2 g/cm3
- Solubility
- Melting Point 49.5-51.0℃
- Formula C4H5NO2
- Boiling Point 313.49 °C at 760 mmHg
- Molecular Weight 99.0892
- Flash Point 143.394 °C
- Transport Information
- Appearance
- Safety 26
- Risk Codes 36
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 3-Cyanopropanoic acid;3-Cyanopropionic acid;NSC 97378;b-Cyanopropionic acid;3-Carboxypropionitrile;Propionicacid, 3-cyano- (7CI,8CI);
- PSA 61.09000
- LogP 0.37478
Propanoic acid,3-cyano- 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%.
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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%.
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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
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- Propanoic acid, 2-methoxy-, ethyl ester, (2R)-
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