Cas no 42115-48-0 (Butanoic acid,2-bromo-, butyl ester)
42115-48-0 structure
Product Name:Butanoic acid,2-bromo-, butyl ester
CAS No:42115-48-0
MF:C8H15BrO2
MW:223.107502222061
CID:332311
PubChem ID:95418
Update Time:2025-04-19
Butanoic acid,2-bromo-, butyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,2-bromo-, butyl ester
- 2-BROMOBUTYRIC ACID N-BUTYL ESTER
- butyl 2-bromobutanoate
- 2-bromobutyric acid butyl ester
- 2-ethyl butyl bromoacetate
- Butyl 2-bromobutyrate
- EINECS 255-660-4
- N-BUTYL 2-BROMOBUTYRATE
- DTXSID001291371
- NSC 8205
- NSC-8205
- Butanoic acid, 2-bromo-, butyl ester
- AI3-23172
- NSC8205
- FT-0726760
- Butyl 2-bromobutanoate #
- SCHEMBL2719658
- DKZLMRKANVHJGG-UHFFFAOYSA-N
- NS00057619
- 2-bromo-butyric acid butyl ester
- AKOS017550626
- 42115-48-0
-
- Inchi： 1S/C8H15BrO2/c1-3-5-6-11-8(10)7(9)4-2/h7H,3-6H2,1-2H3
- InChI Key： DKZLMRKANVHJGG-UHFFFAOYSA-N
- SMILES： BrC(C(=O)OCCCC)CC
Computed Properties
- Exact Mass: 222.02600
- Monoisotopic Mass: 222.02554g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 6
- Complexity: 115
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.30000
- LogP: 2.50320
Butanoic acid,2-bromo-, butyl ester Related Literature
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
-
Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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