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CAS No.: | 119-17-5 |
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Name: | 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone |
Molecular Structure: | |
Formula: | C10H10N2O4S |
Molecular Weight: | 254.266 |
Synonyms: | Benzenesulfonicacid, m-(3-methyl-5-oxo-2-pyrazolin-1-yl)- (7CI,8CI);1-(3'-Sulfophenyl)-3-methyl-5-pyrazolone;3-(3-Methyl-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid;3-(5-Hydroxy-3-methyl-pyrazol-1-yl)benzene sulfonic acid;3-Methyl-1-(3-sulfophenyl)-5-pyrazolone;3-Methyl-1-(3'-sulfophenyl)-5-pyrazolone;3-Methyl-1-(m-sulfophenyl)-2-pyrazolin-5-one;NSC 15354;NSC 50668;m-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid; |
EINECS: | 204-303-0 |
Density: | 1.53 g/cm3 |
Melting Point: | 335 °C(lit.) |
Hazard Symbols: | Xi |
Risk Codes: | 43 |
Safety: | 36/37 |
PSA: | 95.42000 |
LogP: | 1.62730 |
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The Benzenesulfonic acid,3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, with the CAS registry number 119-17-5 and EINECS registry number 204-303-0, has the systematic name of 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid. It is usually used as intermediates of Dyes and Pigments. And the molecular formula of this chemical is C10H10N2O4S.
The physical properties of Benzenesulfonic acid,3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- are as following: (1)ACD/LogP: -1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.81; (4)ACD/LogD (pH 7.4): -4.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 84.42 Å2; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 61.81 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 24.5×10-24cm3; (17)Surface Tension: 63.9 dyne/cm; (18)Density: 1.53 g/cm3.
You should be cautious while dealing with this chemical. It may cause sensitization by skin contact. Therefore, you had better Wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cccc(c1)N2/N=C(\CC2=O)C
(2)InChI: InChI=1/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
(3)InChIKey: VEMGKBUHUTYHHA-UHFFFAOYAZ