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| CAS No.: | 121-53-9 |
|---|---|
| Name: | 3-sulphobenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H6O5S |
| Molecular Weight: | 202.188 |
| Synonyms: | Benzoicacid, m-sulfo- (6CI,7CI,8CI);3-Carboxybenzenesulfonic acid;3-Sulfobenzoicacid;NSC 227961;NSC 2853;m-Carboxybenzenesulfonic acid;m-Sulfobenzoic acid;3-sulfobenzoic acid; |
| EINECS: | 204-478-3 |
| Density: | 1.62 g/cm3 |
| Melting Point: | 135-140 °C |
| PSA: | 100.05000 |
| LogP: | 1.71230 |
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Specification
The Benzoic acid, 3-sulfo-, with the CAS registry number 121-53-9 and EINECS registry number 204-478-3, has the systematic name and IUPAC name of 3-sulfobenzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H6O5S.
The characteristics of Benzoic acid, 3-sulfo- are as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.86; (4)ACD/LogD (pH 7.4): -3.95; (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: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 43.37 cm3; (15)Molar Volume: 124.7 cm3; (16)Polarizability: 17.19×10-24cm3; (17)Surface Tension: 69.9 dyne/cm; (18)Density: 1.62 g/cm3.
Uses of Benzoic acid, 3-sulfo-: It can react with 1-diazo-2-pentanone to produce 3-(2-oxo-pentyloxysulfonyl)-benzoic acid. This reaction will need reagent diethyl ether. And the yield is about 60%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(C(=O)O)ccc1
(2)InChI: InChI=1/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
(3)InChIKey: QMWGSOMVXSRXQX-UHFFFAOYAA