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Benzenemethanesulfonamide, 5-bromo-2-methoxy- structure
Benzenemethanesulfonamide, 5-bromo-2-methoxy- structure

Benzenemethanesulfonamide, 5-bromo-2-methoxy-

Iupac Name:sodium;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CAS No.: 15718-50-0
Molecular Weight:328.149
Modify Date.: 2022-03-27 17:12
1. Names and Identifiers
1.1 Name
Benzenemethanesulfonamide, 5-bromo-2-methoxy-
1.2 Synonyms

n-(5-Bromo-2-methoxyphenyl)methanesulfonamide

1.3 CAS No.
15718-50-0
1.4 CID
44755149
1.5 Molecular Formula
C10H19N3O (isomer)
1.6 Inchi
InChI=1S/C9H11N2O8P.Na/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14;/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
1.7 InChkey
LXUDDBXIXSYSRT-IAIGYFSYSA-M
1.8 Canonical Smiles
C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)OP(=O)(O3)[O-].[Na+]
1.9 Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)[O-].[Na+]
2. Properties
3.1 Boiling point
302.0±27.0 °C(Predicted)
3.1 Refractive index
1.65
3.1 Precise Quality
328.00700
3.1 PSA
152.72000
3.1 logP
-1.25110
3.1 pKa
10.18±0.60(Predicted)
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 328.149g/mol
  • Molecular Formula: C10H19N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 328.00724656
  • Monoisotopic Mass: 328.00724656
  • Complexity: 542
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 138
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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