2-bromoheptanal
- Iupac Name：2-bromoheptanal
- CAS No.: 16486-84-3
- Molecular Weight：193.08
- Modify Date.: 2023-03-12 03:22
1. Names and Identifiers
- 1.1 Name
- 2-bromoheptanal
- 1.2 Synonyms
2-Brom-heptanal 2-Brom-oenanthol 2-bromoheptaldehyde 2-bromoheptanal 2-bromo-heptanal bromoheptanal CTK0E5843 DTXSID70448031 Enanthaldehyde, a-bromo- Heptanal, 2-bromo- Heptanal,2-bromo MFCD17013484
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- 1.3 CAS No.
- 16486-84-3
- 1.4 CID
- 10910384
- 1.5 Molecular Formula
- C7H13BrO (isomer)
- 1.6 Inchi
- InChI=1S/C7H13BrO/c1-2-3-4-5-7(8)6-9/h6-7H,2-5H2,1H3
- 1.7 InChIkey
- ZEPXAFZTJPAGHT-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCCC(C=O)Br
- 1.9 Isomers Smiles
- CCCCCC(C=O)Br
2. Properties
- 2.1 Density
- 1.2±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 200.2±13.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.459 (Predicted)
- 2.1 Flash Point
- 36.4±7.2 °C (Predicted)
- 2.1 PSA
- 17.07000
- 2.1 logP
- 3.01 (Predicted)
3. 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
4. Synthesis Route
16486-84-3Total: 11 Synthesis Route
6. Computational chemical data
- Molecular Weight: 193.08g/mol
- Molecular Formula: C7H13BrO
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 192.01498
- Monoisotopic Mass: 192.01498
- Complexity: 73.3
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 17.1
- Heavy Atom Count: 9
- 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: AAADccBgIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAAByACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAACAgABIAAAAAAAAAAAAAAAEIiACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Recommended Suppliers
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- Products:3,5-Dibromoanisole,5-Fluoro-2-nitroanisole,Doxorubicin hydrochloride,Diethyl 4-oxoheptanedioate,1,5-Diphenylpenta-1,4-dien-3-one,3,5-Dimethoxy-4-hydroxycinnamic acid
- Tel:86-571-87396430
8. Realated Product Infomation
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