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| CAS No.: | 3937-94-8 |
|---|---|
| Name: | (4-NITROPHENYL)SULFONYL]ACETIC ACID |
| Molecular Structure: | |
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| Formula: | C8H7NO6S |
| Molecular Weight: | 245.213 |
| Synonyms: | Aceticacid, [(4-nitrophenyl)sulfonyl]- (9CI);Acetic acid, [(p-nitrophenyl)sulfonyl]-(6CI,7CI,8CI);(4-Nitrophenylsulfonyl)acetic acid;(p-Nitrophenylsulfonyl)acetic acid;ZINC03250162;AC1M66JF;2-(4-Nitrophenyl)sulfonylacetate;CID2367266; |
| Density: | 1.59 g/cm3 |
| Boiling Point: | 546.2 °C at 760 mmHg |
| Flash Point: | 284.1 °C |
| PSA: | 125.64000 |
| LogP: | 2.05710 |
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Specification
The Acetic acid,2-[(4-nitrophenyl)sulfonyl]- with CAS registry number of 3937-94-8 is also known as (4-Nitrophenylsulfonyl)acetic acid. The IUPAC name is 2-(4-Nitrophenyl)sulfonylacetate. In addition, the formula is C8H7NO6S and the molecular weight is 245.21.
Physical properties about Acetic acid,2-[(4-nitrophenyl)sulfonyl]- are: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 114.64Å2; (11)Index of Refraction: 1.596; (12)Molar Refractivity: 52.51 cm3; (13)Molar Volume: 154.1 cm3; (14)Polarizability: 20.81×10-24cm3; (15)Surface Tension: 67.9 dyne/cm; (16)Density: 1.59 g/cm3; (17)Flash Point: 284.1 °C; (18)Enthalpy of Vaporization: 86.84 kJ/mol; (19)Boiling Point: 546.2 °C at 760 mmHg; (20)Vapour Pressure: 9.23E-13 mmHg at 25 °C.
Preparation of Acetic acid,2-[(4-nitrophenyl)sulfonyl]-: it is prepared by reaction of (4-nitro-phenylsulfanyl)-acetic acid. The reaction needs reagent 30 percent aq. H2O2 and solvent acetic acid. What's more, this reaction occurs at 20 °C for 3 hours and another condition of boiling for 15 mibutes. The yield is about 63%.
![Acetic acid,2-[(4-nitrophenyl)sulfonyl]- is prepared by reaction of (4-nitro-phenylsulfanyl)-acetic acid.](/UserFilesUpload/Preparation of Acetic acid,2-[(4-nitrophenyl)sulfonyl]-.png)
You can still convert the following datas into molecular structure:
1. SMILES: O=S(=O)(c1ccc([N+]([O-])=O)cc1)CC(=O)O
2. InChI: InChI=1/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
3. InChIKey: SICAMBKGKQLIOL-UHFFFAOYAI
4. Std. InChI: InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
5. Std. InChIKey: SICAMBKGKQLIOL-UHFFFAOYSA-N