Cas no 90996-11-5 (Butanoic acid, 3,3,4,4,4-pentachloro-)
90996-11-5 structure
Product Name:Butanoic acid, 3,3,4,4,4-pentachloro-
CAS No:90996-11-5
MF:C4H3Cl5O2
MW:260.330416917801
CID:749526
PubChem ID:4196761
Update Time:2025-04-19
Butanoic acid, 3,3,4,4,4-pentachloro- Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid, 3,3,4,4,4-pentachloro-
- 3,3,4,4,4-pentachlorobutanoic acid
- DTXSID20400689
- 90996-11-5
- 3,3,4,4,4-PENTACHLORO-BUTYRIC ACID
- AKOS024331690
-
- Inchi： 1S/C4H3Cl5O2/c5-3(6,1-2(10)11)4(7,8)9/h1H2,(H,10,11)
- InChI Key： DDHJPUOZKZMAMP-UHFFFAOYSA-N
- SMILES： ClC(C(Cl)(Cl)Cl)(CC(=O)O)Cl
Computed Properties
- Exact Mass: 259.854618g/mol
- Monoisotopic Mass: 257.857568g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 160
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 37.3?2
Butanoic acid, 3,3,4,4,4-pentachloro- Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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