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| CAS No.: | 39201-33-7 |
|---|---|
| Name: | 4-Cyanobutyric acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C5H7NO2 |
| Molecular Weight: | 113.116 |
| Synonyms: | 4-Cyanobutyric acid |
| EINECS: | 200-258-5 |
| Density: | 1.141 g/cm3 |
| Melting Point: | 35 °C |
| Boiling Point: | 320.4 °C at 760 mmHg |
| Flash Point: | 147.6 °C |
| PSA: | 61.09000 |
| LogP: | 0.76488 |
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Specification
The 4-Cyanobutanoic acid, its CAS registry number is 39201-33-7. This chemical's molecular formula is C5H7NO2 and molecular weight is 113.11. What's more, both its systematic name and IUPAC name are the same which is called 4-Cyanobutanoic acid.
Physical properties about the 4-Cyanobutanoic acid are: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.51; (4)ACD/LogD (pH 7.4): -3.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.14; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 26.69 cm3; (15)Molar Volume: 99 cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Density: 1.141 g/cm3; (18)Flash Point: 147.6 °C; (19)Enthalpy of Vaporization: 61.8 kJ/mol; (20)Boiling Point: 320.4 °C at 760 mmHg; (21)Vapour Pressure: 6.63E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:N#CCCCC(=O)O
(2) InChI:InChI=1/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)
(3) InChIKey:YXBVMSQDRLXPQV-UHFFFAOYAC