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cis-1,2-dimethyl-2,3-dihydrobenzothiophenium tetrafluoroborate structure
cis-1,2-dimethyl-2,3-dihydrobenzothiophenium tetrafluoroborate structure

cis-1,2-dimethyl-2,3-dihydrobenzothiophenium tetrafluoroborate

Iupac Name:4-iodo-2-methoxybenzoic acid
CAS No.: 89942-34-7
Molecular Weight:278.04
Modify Date.: 2021-08-10 18:43
1. Names and Identifiers
1.1 Name
cis-1,2-dimethyl-2,3-dihydrobenzothiophenium tetrafluoroborate
1.2 CAS No.
89942-34-7
1.3 CID
13450756
1.4 Molecular Formula
C17H29NO7 (isomer)
1.5 Inchi
InChI=1S/C8H7IO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
1.6 InChkey
KKAZLRGZDIWYJT-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(C=CC(=C1)I)C(=O)O
1.8 Isomers Smiles
COC1=C(C=CC(=C1)I)C(=O)O
2. Properties
3.1 Melting point
147-151 °C
3.1 Refractive index
1.631
3.1 PSA
46.53000
3.1 logP
1.99800
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 278.04g/mol
  • Molecular Formula: C17H29NO7
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 277.94399
  • Monoisotopic Mass: 277.94399
  • Complexity: 172
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 46.5
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBwMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAgCAAADASCmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqAcWAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
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  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/25
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4-Iodo-2-methoxybenzoic acid
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/04/01
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6. Realated Product Infomation