1,4-Bis-bromomethyl-cyclohexane
- Iupac Name:1,4-bis(bromomethyl)cyclohexane
- CAS No.: 35541-75-4
- Molecular Weight:270.008
- Modify Date.: 2023-02-27 22:11
1. Names and Identifiers
- 1.1 Name
- 1,4-Bis-bromomethyl-cyclohexane
- 1.2 Synonyms
[35541-75-4]1,4-Bis(bromomethyl)cyclohexane1,4-Bis-bromomethyl-cyclohexaneCyclohexane, 1,4-bis(bromomethyl)-MFCD00153994
- 1.3 CAS No.
- 35541-75-4
- 1.4 CID
- 3613545
- 1.5 Molecular Formula
- C8H14Br2 (isomer)
- 1.6 Inchi
- InChI=1S/C8H14Br2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6H2
- 1.7 InChIkey
- MYALOPJJAPLQSJ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CC(CCC1CBr)CBr
- 1.9 Isomers Smiles
- C1CC(CCC1CBr)CBr
2. Properties
- 2.1 Density
- 1.5±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 275.8±13.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.512 (Predicted)
- 2.1 Flash Point
- 136.1±19.1 °C (Predicted)
- 2.1 logP
- 4.09 (Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Warning |
Hazard statement(s) | H302 Harmful if swallowed |
Precautionary statement(s) | |
Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. |
Storage | none |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
4. Synthesis Route
35541-75-4Total: 1 Synthesis Route
6. Computational chemical data
- Molecular Weight: 270.008g/mol
- Molecular Formula: C8H14Br2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.5
- Exact Mass: 269.94418
- Monoisotopic Mass: 267.94623
- Complexity: 73.3
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 10
- 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: AAADccBwAAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGABAAAABTQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAEAgAAOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
8. Realated Product Infomation