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| CAS No.: | 4091-26-3 |
|---|---|
| Name: | BETA-STYRENE SULFONYL CHLORIDE |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7ClO2S |
| Molecular Weight: | 202.661 |
| Synonyms: | (E)-2-phenylethenesulfonyl chloride; |
| EINECS: | 223-833-3 |
| Density: | 1.385g/cm3 |
| Melting Point: | 85-88 °C(lit.) |
| Boiling Point: | 322.3°Cat760mmHg |
| Flash Point: | 148.7°C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-28-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 42.52000 |
| LogP: | 3.30670 |
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Specification
The Styrene-beta-sulphonyl chloride, with the cas registry number 4091-26-3, has the IUPAC name of (E)-2-phenylethenesulfonyl chloride.
The characteristics of this chemical are as follows: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 42.52; (7)Index of Refraction: 1.592; (8)Molar Refractivity: 49.57 cm3; (9)Molar Volume: 146.3 cm3; (10)Polarizability: 19.65×10-24 cm3; (11)Surface Tension: 51.5 dyne/cm; (12)Density: 1.385 g/cm3; (13)Flash Point: 148.7 °C; (14)Enthalpy of Vaporization: 54.17 kJ/mol; (15)Boiling Point: 322.3 °C at 760 mmHg; (16)Vapour Pressure: 0.000531 mmHg at 25°C; (17)Exact Mass: 201.985528; (18)MonoIsotopic Mass: 201.985528; (19)Topological Polar Surface Area: 42.5; (20)Heavy Atom Count: 12; (21)Formal Charge: 0; (22)Complexity: 245.
When you are dealing with this chemical, you should be very cautious. Being among the corrosive chemicals, it may destroy living tissue on contact, and it may causes burns. Therefore, you should be required to take the following measures to protect yourself. Wear suitable protective clothing, gloves and eye/face protection. After contact with skin, take off immediately all contaminated clothing, and wash immediately with plenty of ... (to be specified by the manufacturer). If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice; And if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C=CS(=O)(=O)Cl
(2)Isomeric SMILES: C1=CC=C(C=C1)/C=C/S(=O)(=O)Cl
(3)InChI: InChI=1S/C8H7ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
(4)InChIKey: ONWRSBMOCIQLRK-VOTSOKGWSA-N