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| CAS No.: | 13138-36-8 |
|---|---|
| Name: | (1-Aminobutyl)phosphonic acid |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C4H12NO3P |
| Molecular Weight: | 153.118 |
| Synonyms: | Phosphonicacid, (1-aminobutyl)- (7CI,8CI,9CI);(1-Aminobutyl)phosphonic acid;(?à)-(1-Aminobutyl)phosphonic acid;DL-(1-Aminobutyl)phosphonic acid;NSC 117799;a-Aminobutanephosphonic acid; |
| EINECS: | 238-087-4 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 276-281 °C |
| Boiling Point: | 312.5 °C at 760 mmHg |
| Flash Point: | 142.8 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 93.36000 |
| LogP: | 0.94930 |
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Specification
The IUPAC name of this chemical is 1-aminobutylphosphonic acid. With the CAS registry number 13138-36-8, it is also named as phosphonic acid, (1-aminobutyl)-. (1-Aminobutyl)phosphonic acid is white crystalline powder which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.35; (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: 4; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4 ; (10)Index of Refraction: 1.489; (11)Molar Refractivity: 34.01 cm3; (12)Molar Volume: 117.7 cm3; (13)Polarizability: 13.48×10-24 cm3; (14)Surface Tension: 56.7 dyne/cm; (15)Flash Point: 142.8 °C; (16)Enthalpy of Vaporization: 60.87 kJ/mol; (17)Boiling Point: 312.5 °C at 760 mmHg; (18)Vapour Pressure: 0.000115 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 153.05548; (21)MonoIsotopic Mass: 153.05548; (22)Topological Polar Surface Area: 83.6; (23)Heavy Atom Count: 9; (24)Complexity: 121.
Preparation of (1-Aminobutyl)phosphonic acid: It can be obtained by (1-benzyloxycarbonylamino-butyl)-phosphonic acid diethyl ester. This reaction needs reagent cc. hydrochloric acid by heating. The reaction time is 20 hours. The yield is 75%.
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Uses of (1-Aminobutyl)phosphonic acid: It can react with 1-nitro-9-phenoxy-acridine to get [1-(1-nitro-acridin-9-ylamino)-butyl]-phosphonic acid. This reaction needs reagent phenol at temperature of 100 °C. The reaction time is 60 min. The yield is 96%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=P(O)(O)C(N)CCC
2. InChI:InChI=1/C4H12NO3P/c1-2-3-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)