Cas no 4901-37-5 (Phosphorothioic acid, O,O-dimethyl O-p-tolyl ester)
4901-37-5 structure
Product Name:Phosphorothioic acid, O,O-dimethyl O-p-tolyl ester
CAS No:4901-37-5
MF:C9H13O3PS
MW:232.236482381821
CID:2619951
PubChem ID:6452124
Update Time:2025-04-21
Phosphorothioic acid, O,O-dimethyl O-p-tolyl ester Chemical and Physical Properties
Names and Identifiers
-
- DTXSID20197668
- O,O-Dimethyl O-p-tolyl phosphorothioate
- SCHEMBL12558192
- Phosphorothioic acid, O,O-dimethyl O-p-tolyl ester
- 4901-37-5
- DTXCID80120159
-
- Inchi： 1S/C9H13O3PS/c1-8-4-6-9(7-5-8)12-13(14,10-2)11-3/h4-7H,1-3H3
- InChI Key： KOZKFPKNGBHIMU-UHFFFAOYSA-N
- SMILES： S=P(OC)(OC)OC1C=CC(C)=CC=1
Computed Properties
- Exact Mass: 232.032301
- Monoisotopic Mass: 232.032301
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 206
- 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: 3.3
- Topological Polar Surface Area: 59.8
Experimental Properties
- Density: 1.216
- Boiling Point: 272.2°C at 760 mmHg
- Flash Point: 118.4°C
- Refractive Index: 1.541
- PSA: 69.59000
- LogP: 3.54170
Phosphorothioic acid, O,O-dimethyl O-p-tolyl ester Related Literature
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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