Cas no 143689-93-4 (1,2-Benzenediol, 3-methyl-6-nitro-)
143689-93-4 structure
Product Name:1,2-Benzenediol, 3-methyl-6-nitro-
CAS No:143689-93-4
MF:C7H7NO4
MW:169.134782075882
CID:108464
PubChem ID:45121162
Update Time:2025-04-18
1,2-Benzenediol, 3-methyl-6-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzenediol, 3-methyl-6-nitro-
- 3-METHYL-5-NITROCATECHOL
- 3-methyl-6-nitro-1,2-Benzenediol
- 3-methyl-6-nitrocatechol
- 3-Methyl-6-nitrobenzene-1,2-diol
- 1,2-Benzenediol, 3-methyl-6-nitro-
- 143689-93-4
-
- Inchi： 1S/C7H7NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,9-10H,1H3
- InChI Key： DPKDSDOOIONLAG-UHFFFAOYSA-N
- SMILES： OC1C(=C(C=CC=1C)[N+](=O)[O-])O
Computed Properties
- Exact Mass: 169.03751
- Monoisotopic Mass: 169.038
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 31
- Rotatable Bond Count: 6
- Complexity: 574
- 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
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 3.5
- Topological Polar Surface Area: 86.3A^2
Experimental Properties
- PSA: 83.6
1,2-Benzenediol, 3-methyl-6-nitro- Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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