Cas no 2948-12-1 (Benzoic acid,4-chloro-, 2,3,4,5,6-pentachlorophenyl ester)
2948-12-1 structure
Product Name:Benzoic acid,4-chloro-, 2,3,4,5,6-pentachlorophenyl ester
CAS No:2948-12-1
MF:C13H4Cl6O2
MW:404.887658119202
CID:260229
PubChem ID:101281
Update Time:2025-04-19
Benzoic acid,4-chloro-, 2,3,4,5,6-pentachlorophenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-chloro-, 2,3,4,5,6-pentachlorophenyl ester
- 4-Chlor-benzoesaeure-pentachlorphenylester
- 4-chloro-benzoic acid pentachlorophenyl ester
- AC1L2QHZ
- Benzoic acid, p-chloro-, pentachlorophenyl ester
- BRN 2172087
- Pentachlorophenol p-chlorobenzoate
- pentachlorophenyl 4-chlorobenzoate
- Pentachlorophenyl-p-chlorobenzoate
- Phenol, p-chlorobenzoate
- Phenol, pentachloro-, p-chlorobenzoate
- NSC 404989
- 4-09-00-00977 (Beilstein Handbook Reference)
- NSC404989
- Benzoic acid, 4-chloro-, pentachlorophenyl ester
- M7BC29CJM8
- NSC-404989
- DTXSID30183678
- WLN: GR DVOR BG CG DG EG FG
- 2948-12-1
- 2,3,4,5,6-Pentachlorophenyl 4-chlorobenzoate
-
- Inchi： 1S/C13H4Cl6O2/c14-6-3-1-5(2-4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
- InChI Key： SMGVQZFGGUDSBZ-UHFFFAOYSA-N
- SMILES： ClC1C(=C(C(=C(C=1OC(C1C=CC(=CC=1)Cl)=O)Cl)Cl)Cl)Cl
Computed Properties
- Exact Mass: 401.83452
- Monoisotopic Mass: 401.834246g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 21
- Rotatable Bond Count: 3
- Complexity: 358
- 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: 7.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzoic acid,4-chloro-, 2,3,4,5,6-pentachlorophenyl ester Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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