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CAS No.: | 84-57-1 |
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Name: | Dichlorosulfophenyl-3-methylpyrazolone |
Molecular Structure: | |
Formula: | C10H6Cl2N2O4S |
Molecular Weight: | 323.16 |
Synonyms: | Benzenesulfonicacid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)- (6CI,8CI);1-(2',5'-Dichloro)phenyl-3-methyl-5-pyrazolone-4'-sulfonic acid;1-(2',5'-Dichloro-4'-sulfophenyl)-3-methyl-5-pyrazolone;2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonicacid;NSC 50666;p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)-2,5-dichlorbenzenesulfonicacid; |
EINECS: | 201-541-7 |
Density: | 1.74 g/cm3 |
Melting Point: | 346 °C (dec.)(lit.) |
Boiling Point: | 221oC |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 95.42000 |
LogP: | 2.93410 |
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The Dichlorosulfophenyl-3-methylpyrazolone, with the CAS registry number 84-57-1 and EINECS registry number 201-541-7, belongs to the product categories of Intermediates of Dyes and Pigments. And the molecular formula of this chemical is C10H6Cl2N2O4S.
The physical properties of Dichlorosulfophenyl-3-methylpyrazolone are as following: (1)ACD/LogP: -0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.57; (4)ACD/LogD (pH 7.4): -3.57; (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: 1.695; (14)Molar Refractivity: 71.01 cm3; (15)Molar Volume: 184.7 cm3; (16)Polarizability: 28.15×10-24cm3; (17)Surface Tension: 66.3 dyne/cm; (18)Density: 1.74 g/cm3.
Preparation of Dichlorosulfophenyl-3-methylpyrazolone: It can be prepared from 2,5 - dichloroaniline via a series of sulphonation, diazotization, reduction, condensation, neutralization and acidification.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c2cc(Cl)c(N1/N=C(\CC1=O)C)cc2Cl
(2)InChI: InChI=1/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
(3)InChIKey: KCEIVWKDBLAQKL-UHFFFAOYAC