Cas no 111171-19-8 (Benzaldehyde, 5-bromo-2-hydroxy-3-(hydroxymethyl)-)
111171-19-8 structure
Product Name:Benzaldehyde, 5-bromo-2-hydroxy-3-(hydroxymethyl)-
CAS No:111171-19-8
MF:C8H7BrO3
MW:231.043381929398
CID:1196790
PubChem ID:13811981
Update Time:2025-04-20
Benzaldehyde, 5-bromo-2-hydroxy-3-(hydroxymethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzaldehyde, 5-bromo-2-hydroxy-3-(hydroxymethyl)-
- 5-bromo-2-hydroxy-3-(hydroxymethyl)benzaldehyde
- 2-hydroxylmethyl-4-bromo-6-formylphenol
- DTXSID201244695
- 2-Hydroxy-3-(hydroxymethyl)-5-bromobenzaldehyde
- 111171-19-8
-
- Inchi： 1S/C8H7BrO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-3,11-12H,4H2
- InChI Key： GPAHSSOVSGTNLY-UHFFFAOYSA-N
- SMILES： BrC1C=C(C=O)C(=C(CO)C=1)O
Computed Properties
- Exact Mass: 273.98403
- Monoisotopic Mass: 229.95786g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 162
- 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: 1.2
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- PSA: 66.76
Benzaldehyde, 5-bromo-2-hydroxy-3-(hydroxymethyl)- Related Literature
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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