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
3. Synthesis Route
18207-18-6Total: 3 Synthesis Route
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