Cas no 70784-63-3 (2,4,6-Octatrienoic acid, 8-bromo-, methyl ester)
70784-63-3 structure
Product Name:2,4,6-Octatrienoic acid, 8-bromo-, methyl ester
CAS No:70784-63-3
MF:C9H11BrO2
MW:231.086442232132
CID:546690
PubChem ID:71404871
Update Time:2025-04-19
2,4,6-Octatrienoic acid, 8-bromo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2,4,6-Octatrienoic acid, 8-bromo-, methyl ester
- methyl 8-bromoocta-2,4,6-trienoate
- 70784-63-3
- DTXSID20825691
-
- Inchi： 1S/C9H11BrO2/c1-12-9(11)7-5-3-2-4-6-8-10/h2-7H,8H2,1H3
- InChI Key： DBJKMXSNKFBRRC-UHFFFAOYSA-N
- SMILES： BrCC=CC=CC=CC(=O)OC
Computed Properties
- Exact Mass: 229.99423
- Monoisotopic Mass: 229.99424g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 205
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 3
- XLogP3: 2.4
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2,4,6-Octatrienoic acid, 8-bromo-, methyl ester Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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