Cas no 167498-52-4 (Methylthioninium Chloride)
Methylthioninium Chloride structure
Product Name:Methylthioninium Chloride
CAS No:167498-52-4
MF:C16H18ClN3S
MW:319.852221012115
CID:2355138
Update Time:2022-07-26
Methylthioninium Chloride Chemical and Physical Properties
Names and Identifiers
-
- Methylthioninium Chloride
-
- Inchi： 1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1
- InChI Key： CXKWCBBOMKCUKX-UHFFFAOYSA-M
- SMILES： CN(C)C1C=CC2N=C3C=CC(N(C)C)=CC3=[S+]C=2C=1.[Cl-]
Computed Properties
- Exact Mass: 319.091
- Monoisotopic Mass: 319.091
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 1
- Complexity: 483
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 43.9A^2
Experimental Properties
- Color/Form: Green fine crystalline powder
- Density: 1
- Melting Point: 190?°C (dec.)(lit.)
- Flash Point: 45 °C
- PSA: 47.38000
- LogP: -0.49710
Methylthioninium Chloride Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Jason Wan Lab Chip, 2020,20, 4528-4538
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