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| CAS No.: | 7326-73-0 |
|---|---|
| Name: | 3-DIMETHYLSULFAMOYL-BENZOIC ACID |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C9H11NO4S |
| Molecular Weight: | 229.257 |
| Synonyms: | Benzoicacid, m-(dimethylsulfamoyl)- (7CI,8CI);3-(N,N-Dimethylsulfamoyl)benzoic acid;3-[(Dimethylamino)sulfonyl]benzoic acid; |
| Density: | 1.368 g/cm3 |
| Melting Point: | 174-176° |
| Boiling Point: | 417.1 °C at 760 mmHg |
| Flash Point: | 206 °C |
| PSA: | 83.06000 |
| LogP: | 1.71590 |
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Specification
The 3-(Dimethylsulphamoyl)benzoic acid, with the CAS registry number 7326-73-0, is also called Benzoic acid, 3-[(dimethylamino)sulfonyl]-. It should be stored at dry and cool environment. And the molecular formula of the chemical is C9H11NO4S and molecular weight is 229.25. What's more, Its systematic name is 3-(Dimethylsulphamoyl)benzoic acid. And it is Irritant.
The characteristics of 3-(Dimethylsulphamoyl)benzoic acid are as followings: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.39; (4)ACD/LogD (pH 7.4): -1.63; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.23; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 54.984 cm3; (14)Molar Volume: 167.501 cm3; (15)Polarizability: 21.798 10-24cm3 ; (16)Surface Tension: 52.1800003051758 dyne/cm; (17)Density: 1.369 g/cm3; (18)Flash Point: 206.029 °C; (19)Enthalpy of Vaporization: 70.68 kJ/mol; (20)Boiling Point: 417.058 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C;
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES:O=S(=O)(N(C)C)c1cc(C(=O)O)ccc1;
(2)Std. InChI:InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12);
(3)Std. InChIKey:ZYUAOEFMKIYOPZ-UHFFFAOYSA-N;