Cas no 87568-18-1 (Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester)
87568-18-1 structure
Product Name:Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester
CAS No:87568-18-1
MF:C9H9ClO4
MW:216.618362188339
CID:655094
PubChem ID:13122406
Update Time:2025-04-19
Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester
- methyl 2-chloro-5,6-dihydroxy-3-methylbenzoate
- 87568-18-1
- DTXSID80519564
-
- Inchi： 1S/C9H9ClO4/c1-4-3-5(11)8(12)6(7(4)10)9(13)14-2/h3,11-12H,1-2H3
- InChI Key： QPYCHPPSCUWQTL-UHFFFAOYSA-N
- SMILES： ClC1C(C(=O)OC)=C(C(=CC=1C)O)O
Computed Properties
- Exact Mass: 216.0189365g/mol
- Monoisotopic Mass: 216.0189365g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 221
- 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: 2.6
- Topological Polar Surface Area: 66.8?2
Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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