Cas no 575434-10-5 (Benzoic acid, 3-nitro-4-[(phenylmethyl)thio]-, methyl ester)
![Benzoic acid, 3-nitro-4-[(phenylmethyl)thio]-, methyl ester structure](https://ossimg.kuujia.com/scimg/575500/575434-10-5x500.png)
575434-10-5 structure
Product Name:Benzoic acid, 3-nitro-4-[(phenylmethyl)thio]-, methyl ester
CAS No:575434-10-5
MF:C15H13NO4S
MW:303.33302283287
CID:1604818
PubChem ID:68183090
Update Time:2025-04-21
Benzoic acid, 3-nitro-4-[(phenylmethyl)thio]-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-nitro-4-[(phenylmethyl)thio]-, methyl ester
- 4-Benzylsulfanyl-3-nitro-benzoic acid methyl ester
- SCHEMBL11973051
- Methyl 4-(benzylthio)-3-nitrobenzoate
- 575434-10-5
- BVBLABKMTHTQFC-UHFFFAOYSA-N
-
- Inchi： 1S/C15H13NO4S/c1-20-15(17)12-7-8-14(13(9-12)16(18)19)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
- InChI Key： BVBLABKMTHTQFC-UHFFFAOYSA-N
- SMILES： S(CC1C=CC=CC=1)C1C=CC(C(=O)OC)=CC=1[N+](=O)[O-]
Computed Properties
- Exact Mass: 303.05659
- Monoisotopic Mass: 303.05652907g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 5
- Complexity: 365
- 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: 3.6
- Topological Polar Surface Area: 97.4?2
Experimental Properties
- PSA: 69.44
Benzoic acid, 3-nitro-4-[(phenylmethyl)thio]-, methyl ester Related Literature
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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