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| CAS No.: | 1571-33-1 |
|---|---|
| Name: | Phenylphosphonic acid |
| Molecular Structure: | |
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|
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| Formula: | C6H7O3P |
| Molecular Weight: | 158.094 |
| Synonyms: | Phosphonicacid, phenyl- (6CI,8CI,9CI);Benzenephosphonic acid;Dihydrogenphenylphosphonate;NSC 145;Phenyl phosphonic acid; |
| EINECS: | 216-388-1 |
| Density: | 1.422 g/cm3 |
| Melting Point: | 162-164 °C(lit.) |
| Boiling Point: | 353.661 °C at 760 mmHg |
| Flash Point: | 167.688 °C |
| Solubility: | Soluble in water, ethanol, diethyl ether. Insoluble in benzene, hexane and tetrachloromethane. |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 C, Xn
|
| Risk Codes: | 34-41-37/38-22 |
| Safety: | 26-37/39 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 67.34000 |
| LogP: | 0.48960 |
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Specification
The Phenylphosphonic acid, with the CAS registry number 1571-33-1, is also known as Benzenephosphonic acid. It belongs to the product categories of Acids; Electronic Chemicals; Micro/Nanoelectronics; Organophosphorus compound. Its EINECS number is 216-388-1. This chemical's molecular formula is C6H7O3P and molecular weight is 158.09. What's more, its systematic name is Phenylphosphonic acid. Its classification code is Skin / Eye Irritant. This chemical is stable at common pressure and temperature, and it should be protected from strong oxidants. It can be prepared by the hydrolyzation reaction of phenylphosphonic dichloride. This chemical can be used in produce pesticide.
Physical properties of Phenylphosphonic acid are: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.73; (4)ACD/LogD (pH 7.4): -3.23; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.34 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 36.558 cm3; (15)Molar Volume: 111.137 cm3; (16)Polarizability: 14.493×10-24cm3; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.422 g/cm3; (19)Flash Point: 167.688 °C; (20)Enthalpy of Vaporization: 63.168 kJ/mol; (21)Boiling Point: 353.661 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylphosphonic acid diethyl ester by heating. This reaction will need reagent HCl. The yield is about 100%.
Uses of Phenylphosphonic acid: it can be used to produce phenylphosphonic acid dichloride by heating. It will need reagent PCl5 with the reaction time of 2 hours. The yield is about 91%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and is irritating to respiratory system and skin. It may cause burns and has a risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)c1ccccc1
(2)Std. InChI: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
(3)Std. InChIKey: QLZHNIAADXEJJP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 110mg/kg (110mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 2, Pg. 55, 1950. | |
| rat | LD50 | oral | 2gm/kg (2000mg/kg) | GASTROINTESTINAL: OTHER CHANGES BLOOD: HEMORRHAGE | National Technical Information Service. Vol. OTS0545369. |