Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester supplier

Name
(S)-(+)-1-METHYLPROPYL 4-METHYLBENZENESULFONATE
EINECS
CAS No. 50896-54-3
Article Data19
CAS DataBase
Density 1.121g/cm³
Solubility
Melting Point
Formula C₁₁H₁₆O₃S
Boiling Point 329.072 °C at 760 mmHg
Molecular Weight 228.312
Flash Point 152.818 °C
Transport Information UN 1760 8/PG 3
Appearance Colorless to light yellow liquid
Safety 26-27-36/37/39
Risk Codes 34
Molecular Structure
Hazard Symbols C
Synonyms Benzenesulfonicacid, 4-methyl-, 1-methylpropyl ester, (S)-;(S)-2-Butanol p-toluenesulfonate;(S)-2-Butyl 4-methylbenzenesulfonate;(S)-sec-Butyl tosylate;(2S)-butan-2-yl 4-methylbenzenesulfonate;(1S)-1-methylpropyl 4-methylbenzenesulfonate;(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate;
PSA 51.75000
LogP 3.57960

Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester Specification

The Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester, with the CAS registry number 50896-54-3, has the systematic name of (2S)-butan-2-yl 4-methylbenzenesulfonate. It is a kind of colorless to light yellow liquid, and belongs to the following product categories: Chiral; Chiral Building Blocks; Organic Building Blocks; Sulfonates/Sulfinates. And the molecular formula of the chemical is C₁₁H₁₆O₃S.

The characteristics of Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 67; (6)ACD/BCF (pH 7.4): 67; (7)ACD/KOC (pH 5.5): 709; (8)ACD/KOC (pH 7.4): 709; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 60.431 cm³; (15)Molar Volume: 203.746 cm³; (16)Polarizability: 23.957×10^-24cm³; (17)Surface Tension: 36.303 dyne/cm; (18)Density: 1.121 g/cm³; (19)Flash Point: 152.818 °C; (20)Enthalpy of Vaporization: 54.883 kJ/mol; (21)Boiling Point: 329.072 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; Take off immediately all contaminated clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O[C@@H](C)CC)c1ccc(cc1)C
(2)InChI: InChI=1/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
(3)InChIKey: AYHWQTQILBGWRN-JTQLQIEIBV

Product Name

(S)-(+)-1-METHYLPROPYL 4-METHYLBENZENESULFONATE

Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester Specification

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