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133095-74-6

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Basic Information
CAS No.: 133095-74-6
Name: (S)-1-TOSYLOXY-3-BUTEN-1-OL
Article Data: 7
Molecular Structure:
Molecular Structure of 133095-74-6 ((S)-1-TOSYLOXY-3-BUTEN-1-OL)
Formula: C11H14O4S
Molecular Weight: 242.296
Synonyms: 3-Butene-1,2-diol,1-(4-methylbenzenesulfonate), (S)-;(S)-2-Hydroxy-1-(tosyloxy)-3-butene;
Density: 1.234 g/cm3
Melting Point: 58-63 °C
Boiling Point: 398.3 °C at 760 mmHg
Flash Point: 194.7 °C
Solubility: Insoluble in water
Appearance: white to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 71.98000
LogP: 2.32800
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Specification

The 3-Butene-1,2-diol,1-(4-methylbenzenesulfonate), (2S)-, with CAS registry number 133095-74-6, belongs to the following product category: Chiral. It has the systematic name of (2S)-2-hydroxybut-3-en-1-yl 4-methylbenzenesulfonate. This chemical is a kind of white to light yellow crystal powder. And it should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C11H14O4S.

Physical properties of 3-Butene-1,2-diol,1-(4-methylbenzenesulfonate), (2S)-: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.15; (6)ACD/BCF (pH 7.4): 9.15; (7)ACD/KOC (pH 5.5): 169.72; (8)ACD/KOC (pH 7.4): 169.72; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.98 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 61.73 cm3; (15)Molar Volume: 196.3 cm3; (16)Polarizability: 24.47×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.234 g/cm3; (19)Flash Point: 194.7 °C; (20)Enthalpy of Vaporization: 68.43 kJ/mol; (21)Boiling Point: 398.3 °C at 760 mmHg; (22)Vapour Pressure: 4.65E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 3-Butene-1,2-diol,1-(4-methylbenzenesulfonate), (2S)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC[C@@H](O)\C=C)c1ccc(cc1)C
(2)InChI: InChI=1/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m0/s1
(3)InChIKey: YQSCDBZHHLIPOI-JTQLQIEIBM
(4)Std. InChI: InChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m0/s1
(5)Std. InChIKey: YQSCDBZHHLIPOI-JTQLQIEISA-N