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| CAS No.: | 2113-68-0 |
|---|---|
| Name: | 4-BIPHENYLSULFONIC ACID |
| Molecular Structure: | |
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| Formula: | C12H10O3S |
| Molecular Weight: | 234.276 |
| Synonyms: | 4-Biphenylsulfonicacid (6CI,7CI,8CI);4-Sulfobiphenyl;Diphenyl-4-sulfonic acid;NSC 158280;p-Biphenylsulfonic acid; |
| EINECS: | 218-717-4 |
| Density: | 1.319 g/cm3 |
| Melting Point: | 135-138 ºC |
| Solubility: | Soluble in water. |
| Appearance: | Odorless white powder |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 62.75000 |
| LogP: | 3.68110 |
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Specification
The IUPAC name of 4-Biphenylsulfonic acid is 4-phenylbenzenesulfonic acid. With the CAS registry number 2113-68-0, it is also named as (1,1'-Biphenyl)-4-sulfonic acid. The product is odorless white powder which should be stored in sealed container in a cool and dry place. And the place should be away from oxide and water. In addition, its molecular formula is C12H10O3S and its molecular weight is 234.27.
The other characteristics of 4-Biphenylsulfonic acid can be summarized as: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.36; (4)ACD/LogD (pH 7.4): -1.36; (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: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 61.8 cm3; (15)Molar Volume: 177.4 cm3; (16)Polarizability: 24.5×10-24cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.319 g/cm3; (19)Melting Point: 135-138 °C.
When you are using this chemical, please be cautious about it as the following: 4-Biphenylsulfonic acid is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=S(=O)(O)c2ccc(c1ccccc1)cc2
(2)InChI:InChI=1/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
(3)InChIKey:XDTYUYVIGLIFCW-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
(5)Std. InChIKey:XDTYUYVIGLIFCW-UHFFFAOYSA-N