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4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid

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4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid

EINECS 262-509-6
CAS No. 60875-16-3 Density 1.37 g/cm3
PSA 69.97000 LogP 0.99800
Solubility N/A Melting Point 285 °C (dec.)(lit.)
Formula C11H10N2O3 Boiling Point 477.6 °C at 760 mmHg
Molecular Weight 218.212 Flash Point 242.7 °C
Transport Information N/A Appearance CREAM TO LIGHT ORANGE-BROWN FINE POWDER
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 60875-16-3 (4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid) Hazard Symbols IrritantXi
Synonyms

Benzoicacid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)- (6CI);1-(4-Carboxyphenyl)-3-methyl-2-pyrazolin-5-one;1-(4-Carboxyphenyl)-3-methyl-2-pyrazolinone;1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone;1-(p-Carboxyphenyl)-3-methyl-5-pyrazolone;4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid;4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid;4-(3-Methyl-5-oxopyrazol-1-yl)benzoicacid;

Article Data 18

4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid Specification

The 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid with the CAS number 60875-16-3 is also called Benzoic acid,4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-. The IUPAC name is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid. Its molecular formula is C11H10N2O3. The EINECS registry number is 262-509-6. This chemical belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Pyrazoles.

The properties of the chemical are: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -2.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.97 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 57.52 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 22.8×10-24cm3; (17)Surface Tension: 54.6 dyne/cm; (18)Enthalpy of Vaporization: 78.12 kJ/mol; (19)Vapour Pressure: 6.24×10-10 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. You should wear avoid this chemical contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccc(N1/N=C(\CC1=O)C)cc2
(2)InChI: InChI=1/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
(3)InChIKey: CUGBBQWDGCXWNB-UHFFFAOYAH

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