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| CAS No.: | 104752-57-0 |
|---|---|
| Name: | {2-[formyl(hydroxy)amino]ethyl}phosphonic acid |
| Molecular Structure: | |
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| Formula: | C3H8NO5P |
| Molecular Weight: | 169.0731 |
| Synonyms: | Phosphonic acid, [2-(formylhydroxyamino)ethyl]- (9CI);2-(formyl-hydroxy-amino)ethylphosphonic acid;phosphonic acid, [2-(formylhydroxyamino)ethyl]-; |
| Density: | 1.702 g/cm3 |
| Boiling Point: | 466.4 °C at 760 mmHg |
| Flash Point: | 235.9 °C |
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Specification
This chemical is an organic compound with the formula C3H8NO5P. The IUPAC name of this chemical is 2-[formyl(hydroxy)amino]ethylphosphonic acid. With the CAS registry number 104752-57-0, it is also named as phosphonic acid, [2-(formylhydroxyamino)ethyl]-. In addition, the molecular weight is 169.0731.
The other characteristics of [2(Formyl-hydroxy-amino)-ethyl]-phosphonic acid can be summarized as: (1)ACD/LogP: -2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 74.88 Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 31.33 cm3; (13)Molar Volume: 99.2 cm3; (14)Polarizability: 12.42×10-24 cm3; (15)Surface Tension: 93 dyne/cm; (16)Enthalpy of Vaporization: 79.79 kJ/mol; (17)Vapour Pressure: 5.44E-10 mmHg at 25°C; (18)Rotatable Bond Count: 3; (19)Exact Mass: 169.014009; (20)MonoIsotopic Mass: 169.014009; (21)Topological Polar Surface Area: 98.1; (22)Heavy Atom Count: 10; (23)Complexity: 153.
People can use the following data to convert to the molecule structure.
1. SMILES:O=P(O)(O)CCN(O)C=O
2. InChI:InChI=1/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
3. InChIKey:NBAIGNUEKZLOMI-UHFFFAOYAE
4. Std. InChI:InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
5. Std. InChIKey:NBAIGNUEKZLOMI-UHFFFAOYSA-N