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| CAS No.: | 4378-43-2 |
|---|---|
| Name: | 4-PHOSPHONOBUTYRIC ACID |
| Molecular Structure: | |
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| Formula: | C4H9O5P |
| Molecular Weight: | 168.086 |
| Synonyms: | Butyricacid, 4-phosphono- (8CI);4-Phosphonobutyric acid;Phosphonic acid,(3-carboxypropyl)-; |
| Density: | 1.551 g/cm3 |
| Melting Point: | 127-129 °C |
| Boiling Point: | 465 °C at 760 mmHg |
| Flash Point: | 235 °C |
| Solubility: | 347.7g/L(20 oC) |
| Hazard Symbols: | R34:Causes burns.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 104.64000 |
| LogP: | 0.02890 |
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Specification
The Butanoic acid, 4-phosphono-, with the CAS registry number of 4378-43-2, is also known as 4-Phosphonobutyric acid. This chemical's molecular formula is C4H9O5P and molecular weight is 168.09. What's more, its systematic name is called 4-Phosphonobutanoic acid. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should be avoided contact with light.
Physical properties about Butanoic acid, 4-phosphono- are: (1)ACD/LogP: -2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.88; (4)ACD/LogD (pH 7.4): -6.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.64 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 32.08 cm3; (15)Molar Volume: 108.3 cm3; (16)Surface Tension: 74.8 dyne/cm; (17)Density: 1.551 g/cm3; (18)Flash Point: 235 °C; (19)Enthalpy of Vaporization: 79.61 kJ/mol; (20)Boiling Point: 465 °C at 760 mmHg; (21)Vapour Pressure: 6.17E-10 mmHg at 25 °C.
Preparation of Butanoic acid, 4-phosphono-: this chemical is prepared by 4-Diethoxyphosphoryl-butyric acid ethyl ester by heating. The reaction time is 20 hours. The yield is about 95 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCP(=O)(O)O
(2) InChI: InChI=1/C4H9O5P/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H2,7,8,9)
(3) InChIKey: UYRFPODVSLYSCO-UHFFFAOYAP