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Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester

Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester structure

CAS No:
115314-14-2
Formula:
C9H9NO6S
Chemical Name:
Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester
Synonyms:
Benzenesulfonic acid,3-nitro-,(2S)-2-oxiranylmethyl ester;Benzenesulfonic acid,3-nitro-,oxiranylmethyl ester,(S)-;Benzenesulfonic acid,3-nitro-,(2S)-oxiranylmethyl ester;(S)-Glycidyl 3-nitrobenzenesulfonate;(S)-2,3-Epoxypropyl 3-nitrobenzenesulfonate;(S)-Glycidyl m-nitrobenzenesulfonate;(S)-(+)-Gycidyl 3-nitrobenzenesulfonate;(2S)-(+)-Glycidyl 3-nitrobenzenesulfonate;(S)-(+)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester;(2S)-Glycidyl 3-nitrobenzenesulfonate;(S)-(+)-Glycidyl 3-nitrobenzenesulfonate;(2S)-(+)-Glycidyl 3-nitrobenzenesulfonate;(2S)-Oxiranylmethyl 3-nitrobenzenesulfonate;((2S)-Oxiran-2-yl)methyl 3-nitrobenzenesulfonate;(S)-(2,3-Epoxypropan-1-yl) 3-nitrobenzenesulfonate;(S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate;3-Nitrobenzenesulfonic acid (S)-oxiran-2-ylmethyl ester;3-Nitrobenzenesulfonic acid (2S)-oxiran-2-ylmethyl ester;(S)-(+)-3-Nitrobenzenesulfonic acid glycidyl ester;3-Nitrobenzenesulfonic acid (S)-glycidyl ester;(S)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester;[(2S)-Oxiran-2-yl]methyl 3-nitrobenzenesulfonate;(S)-Oxiran-2-yl methyl 3-nitrobenzenesulfonate;203991-21-3
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester Basic Attributes

Molecular Weight：

259.24

Exact Mass：

259.24

EC Number：

1308068-626-2

DSSTox ID：

DTXSID00151046

Characteristics

PSA：

110

XLogP3：

0.7

Appearance：

Off-white to yellow-brown Needles or Powder

Density：

1.5±0.1 g/cm3

Melting Point：

61.1-63.6 °C @ Solvent: Ethanol

Boiling Point：

432.2°C at 760 mmHg

Flash Point：

215.2±21.8 °C

Refractive Index：

1.585

Water Solubility：

soluble in chloroform, methylene chloride and tetrahydrofuran. Insoluble in hexane.

Storage Conditions：

-20°C

Vapor Pressure：

2.86E-07mmHg at 25°C

Specific rotation：

21.5 º (c=2, CHCl3)

Safety Information

Hazard category：

4.1

Transport codes：

UN 1325 4.1/PG II

hazard class code：

36/37/38-5

safety instructions：

37/39-26-36

RTECS Number：

DB7192010

Marks：

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

glycidyl 3-NBS

Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester Use and Manufacturing

m-Nitrobenzensulfonylchloride (12.6 g; 57 mmol) was added to a cold (-20° C.) solution of (R)-(+)-glycidol (5.5 g; 74 mmol) and TEA (10.3 mL; 74 mmol). The reaction mixture was stirred at -20° C. for 96 h. The solution was filtered and the filtrate washed with tartaric acid (10percent w/w), brine, H2O and concentrated giving the title compound in a 97percent yield. [0252] 1H NMR (CDCl3): δ 2.62 (dd, 1H), 2.84 (dd, 1H), 3.22 (m, 1H), 4.07 (dd, 1H), 4.49 (dd, 1H), 7.80 (t, 1H), 8.25 (m, 1H), 8.52 (m, 1H), 8.78 (m, 1H)Reaction 1.; C

Computed Properties

Molecular Weight:259.24
XLogP3:0.7
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:259.01505818
Monoisotopic Mass:259.01505818
Topological Polar Surface Area:110
Heavy Atom Count:17
Complexity:383
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester

Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester

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