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2-Isobutyrylamino-thiazole-5-sulfonyl chloride structure
2-Isobutyrylamino-thiazole-5-sulfonyl chloride structure

2-Isobutyrylamino-thiazole-5-sulfonyl chloride

Iupac Name:2-[4-(2-methylpropyl)phenyl]propanamide
CAS No.: 59512-17-3
Molecular Weight:205.29606
Modify Date.: 2022-02-23 12:14
1. Names and Identifiers
1.1 Name
2-Isobutyrylamino-thiazole-5-sulfonyl chloride
1.2 CAS No.
59512-17-3
1.3 CID
101072
1.4 Molecular Formula
C6H3BrClN3O2S (isomer)
1.5 Inchi
InChI=1S/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)
1.6 InChkey
REUQKCDCQVNKLW-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)CC1=CC=C(C=C1)C(C)C(=O)N
1.8 Isomers Smiles
CC(C)CC1=CC=C(C=C1)C(C)C(=O)N
2. Properties
3.1 Melting point
110-114
3.1 Boiling point
266.0±40.0 °C(Predicted)
3.1 Refractive index
1.519
3.1 Precise Quality
205.146667
3.1 PSA
43.09000
3.1 logP
3.17420
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
22
4.1 Safety Statements
22
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 205.29606g/mol
  • Molecular Formula: C6H3BrClN3O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 205.146664230
  • Monoisotopic Mass: 205.146664230
  • Complexity: 205
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 43.1
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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