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2-Bromo-1,1-dimethoxyheptane structure
2-Bromo-1,1-dimethoxyheptane structure

2-Bromo-1,1-dimethoxyheptane

Iupac Name:2-bromo-1,1-dimethoxyheptane
CAS No.: 18207-18-6
Molecular Weight:239.15
Modify Date.: 2022-11-09 02:00
1. Names and Identifiers
1.1 Name
2-Bromo-1,1-dimethoxyheptane
1.2 Synonyms

2-bromo-1,1-dimethoxy-heptane CTK4D8050 DTXSID70648190 HEPTANE, 2-BROMO-1,1-DIMETHOXY-

1.3 CAS No.
18207-18-6
1.4 CID
24973914
1.5 Molecular Formula
C9H19BrO2 (isomer)
1.6 Inchi
InChI=1S/C9H19BrO2/c1-4-5-6-7-8(10)9(11-2)12-3/h8-9H,4-7H2,1-3H3
1.7 InChIkey
PMULERAPXGEXHE-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCC(C(OC)OC)Br
1.9 Isomers Smiles
CCCCCC(C(OC)OC)Br
2. Properties
2.1 PSA
18.46000
2.1 logP
2.94910
4. Computational chemical data
  • Molecular Weight: 239.15g/mol
  • Molecular Formula: C9H19BrO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.3
  • Exact Mass: 238.05684
  • Monoisotopic Mass: 238.05684
  • Complexity: 94.5
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 18.5
  • Heavy Atom Count: 12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAAByACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAACAQAAIAAAAgAAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation