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Chelidonic acid

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Name

Chelidonic acid

EINECS 202-749-0
CAS No. 99-32-1 Density 1.821 g/cm3
PSA 104.81000 LogP 0.03620
Solubility 14.3g/L(25 oC) Melting Point 265 °C (dec.)(lit.)
Formula C7H4O6 Boiling Point 471.3 °C at 760 mmHg
Molecular Weight 184.105 Flash Point 204.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 99-32-1 (Chelidonic acid) Hazard Symbols IrritantXi
Synonyms

Chelidonicacid (6CI);2,6-Dicarboxy-4-pyrone;4-Oxo-1,4-pyran-2,6-dicarboxylic acid;4-Oxo-4H-pyran-2,6-dicarboxylic acid;4-Pyranone-2,6-dicarboxylic acid;Jervaacid;Jervaic acid;Jervasic acid;NSC 3979;g-Pyrone-2,6-dicarboxylic acid;

Article Data 24

Chelidonic acid Specification

The cas register number of Chelidonic acid is 99-32-1. It also can be called as 4-Oxo-4H-pyran-2,6-dicarboxylic acid and the IUPAC Name about this chemical is 4-oxopyran-2,6-dicarboxylic acid. It belongs to the Miscellaneous.

Physical properties about Chelidonic acid are: (1)ACD/LogP: -0.78; (2)ACD/LogD (pH 5.5): -5.52; (3)ACD/LogD (pH 7.4): -5.53; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 78.9Å2; (12)Index of Refraction: 1.635; (13)Molar Refractivity: 36.2 cm3; (14)Molar Volume: 101 cm3; (15)Polarizability: 14.35x10-24cm3; (16)Surface Tension: 98.4 dyne/cm; (17)Enthalpy of Vaporization: 80.42 kJ/mol; (18)Vapour Pressure: 3.47E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. 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)Canonical SMILES: C1=C(OC(=CC1=O)C(=O)O)C(=O)O
(2)InChI: InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
(3)InChIKey: PBAYDYUZOSNJGU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 54, 1954.

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