Cas no 100726-00-9 (Benzoic acid, 2-[(4-methyl-2-nitrophenyl)thio]-)
![Benzoic acid, 2-[(4-methyl-2-nitrophenyl)thio]- structure](https://ossimg.kuujia.com/scimg/101000/100726-00-9x500.png)
100726-00-9 structure
Product Name:Benzoic acid, 2-[(4-methyl-2-nitrophenyl)thio]-
CAS No:100726-00-9
MF:C14H11NO4S
MW:289.306442499161
CID:1126198
Update Time:2024-07-27
Benzoic acid, 2-[(4-methyl-2-nitrophenyl)thio]- Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 2-[(4-methyl-2-nitrophenyl)thio]-
- 2-(4'-methyl-2'-nitrophenylthio)benzoic acid
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- Inchi： 1S/C14H11NO4S/c1-9-6-7-13(11(8-9)15(18)19)20-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)
- InChI Key： AONXLRMVJCBOLL-UHFFFAOYSA-N
- SMILES： C(O)(=O)C1=CC=CC=C1SC1=CC=C(C)C=C1[N+]([O-])=O
Computed Properties
- Exact Mass: 289.04093
Experimental Properties
- Density: 1.42±0.1 g/cm3(Predicted)
- Melting Point: 189-191 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling Point: 445.0±40.0 °C(Predicted)
- PSA: 80.44
- pka: 3.35±0.36(Predicted)
Benzoic acid, 2-[(4-methyl-2-nitrophenyl)thio]- Related Literature
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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