Cas no 5112-23-2 (1,2-Propanediol,3-(2,4,6-trichlorophenoxy)-)
5112-23-2 structure
Product Name:1,2-Propanediol,3-(2,4,6-trichlorophenoxy)-
CAS No:5112-23-2
MF:C9H9Cl3O3
MW:271.524960279465
CID:371861
PubChem ID:107371
Update Time:2025-04-19
1,2-Propanediol,3-(2,4,6-trichlorophenoxy)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propanediol,3-(2,4,6-trichlorophenoxy)-
- 3-(2,4,6-trichlorophenoxy)propane-1,2-diol
- 3-(2,4,6-Trichlorophenoxy)-1,2-propanediol
- 5112-23-2
- DTXSID80965401
- AKOS021168203
- EINECS 225-840-7
- NCI60_012185
- NS00045391
- 1,2-Propanediol, 3-(2,4,6-trichlorophenoxy)-
- CHEMBL1998961
- NSC636793
- NSC-636793
-
- Inchi： 1S/C9H9Cl3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2
- InChI Key： UEYYGXZIKYKIMT-UHFFFAOYSA-N
- SMILES： ClC1C=C(C=C(C=1OCC(CO)O)Cl)Cl
Computed Properties
- Exact Mass: 269.96187
- Monoisotopic Mass: 269.961727
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 181
- 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
- Topological Polar Surface Area: 49.7
- XLogP3: 2.5
Experimental Properties
- Density: 1.528
- Boiling Point: 423°C at 760 mmHg
- Flash Point: 209.6°C
- Refractive Index: 1.589
- PSA: 49.69
1,2-Propanediol,3-(2,4,6-trichlorophenoxy)- Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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