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CAS No.: | 35620-71-4 |
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Name: | 2-Phenoxynicotinic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C12H9NO3 |
Molecular Weight: | 215.208 |
Synonyms: | 2-Phenoxy-3-pyridinecarboxylicacid;3-Pyridinecarboxylicacid, 2-phenoxy-;3-Carboxy-2-phenoxypyridine; |
EINECS: | 252-647-5 |
Density: | 1.298 g/cm3 |
Melting Point: | 172-175 ºC |
Boiling Point: | 368.5 °C at 760 mmHg |
Flash Point: | 176.7 °C |
Appearance: | beige powder |
Risk Codes: | 36/37/38 |
Safety: | 26-37 |
PSA: | 59.42000 |
LogP: | 2.57210 |
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The 2-Phenoxynicotinic acid, with the CAS registry number 35620-71-4, is also known as 3-Carboxy-2-phenoxypyridine. It belongs to the product category of Heterocyclic Compounds. Its EINECS number is 252-647-5. This chemical's molecular formula is C12H9NO3 and molecular weight is 215.2. Its classification code is Drug/Therapeutic Agent. What's more, its systematic name is 2-phenoxypyridine-3-carboxylic acid. It should be sealed and stored in a cool and dry place.
Physical properties of 2-Phenoxynicotinic acid are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.54; (4)ACD/LogD (pH 7.4): -2.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 48.42 Å2; (11)Index of Refraction: 1.613; (12)Molar Refractivity: 57.71 cm3; (13)Molar Volume: 165.7 cm3; (14)Surface Tension: 56.5 dyne/cm; (15)Density: 1.298 g/cm3; (16)Flash Point: 176.7 °C; (17)Enthalpy of Vaporization: 64.9 kJ/mol; (18)Boiling Point: 368.5 °C at 760 mmHg; (19)Vapour Pressure: 4.42E-06 mmHg at 25°C.
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 contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2cccnc2Oc1ccccc1
(2)InChI: InChI=1S/C12H9NO3/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
(3)InChIKey: CQGAXJGXGLVFGJ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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mouse | LD50 | intraperitoneal | 1200mg/kg (1200mg/kg) | French Medicament Patent Document. Vol. #7766M. |