Cas no 603041-59-4 (Benzoic acid, 3-bromo-6-hydroxy-2-methyl-, methyl ester)
603041-59-4 structure
Product Name:Benzoic acid, 3-bromo-6-hydroxy-2-methyl-, methyl ester
CAS No:603041-59-4
MF:C9H9BrO3
MW:245.069962263107
CID:1619818
PubChem ID:21907510
Update Time:2025-04-21
Benzoic acid, 3-bromo-6-hydroxy-2-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-bromo-6-hydroxy-2-methyl-, methyl ester
- methyl 3-bromo-6-hydroxy-2-methylbenzoate
- 603041-59-4
- SCHEMBL1335275
- PBURSJGQLZAYEA-UHFFFAOYSA-N
- DA-41989
-
- Inchi： 1S/C9H9BrO3/c1-5-6(10)3-4-7(11)8(5)9(12)13-2/h3-4,11H,1-2H3
- InChI Key： PBURSJGQLZAYEA-UHFFFAOYSA-N
- SMILES： BrC1=CC=C(C(C(=O)OC)=C1C)O
Computed Properties
- Exact Mass: 243.97347
- Monoisotopic Mass: 243.97351g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 195
- 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
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 3-bromo-6-hydroxy-2-methyl-, methyl ester Related Literature
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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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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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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