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| CAS No.: | 3405-89-8 |
|---|---|
| Name: | 2-[(4-CHLOROPHENYL)SULFONYL]ACETIC ACID |
| Molecular Structure: | |
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| Formula: | C8H7ClO4S |
| Molecular Weight: | 234.66 |
| Synonyms: | Aceticacid, [(4-chlorophenyl)sulfonyl]- (9CI);Acetic acid,[(p-chlorophenyl)sulfonyl]- (7CI,8CI);4-Chlorophenylsulfonylacetic acid;NSC203148;p-Chlorophenylsulfonylacetic acid;[(4-chlorophenyl)sulfonyl]acetic acid;NSC203148;AC1L1JKE;AC1Q768K;MolPort-000-871-060;ALBB-009423;CID55680; |
| Density: | 1.52 g/cm3 |
| Melting Point: | 121-123 °C |
| Boiling Point: | 472.1 °C at 760 mmHg |
| Flash Point: | 239.3 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 79.82000 |
| LogP: | 2.27910 |
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Specification
The Acetic acid,2-[(4-chlorophenyl)sulfonyl]- with CAS registry number of 3405-89-8 is also known as 4-Chlorophenylsulfonylacetic acid. The IUPAC name is 2-(4-Chlorophenyl)sulfonylacetic acid. In addition, the formula is C8H7ClO4S and the molecular weight is 234.66. What's more, it may cause inflammation to the skin or other mucous membranes. This chemical is stable at normal temperature and pressure, and it should be sealed in a ventilated and dry place.
Physical properties about Acetic acid,2-[(4-chlorophenyl)sulfonyl]- are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -2.7; (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: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.82Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 51.3 cm3; (15)Molar Volume: 154.2 cm3; (16)Polarizability: 20.34×10-24cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 239.3 °C; (20)Enthalpy of Vaporization: 77.43 kJ/mol; (21)Boiling Point: 472.1 °C at 760 mmHg; (22)Vapour Pressure: 1.02E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=S(=O)(c1ccc(Cl)cc1)CC(=O)O
2. InChI: InChI=1/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
3. InChIKey: IAONCYGNBVHNCT-UHFFFAOYAO
4. Std. InChI: InChI=1S/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
5. Std. InChIKey: IAONCYGNBVHNCT-UHFFFAOYSA-N