Cas no 61396-72-3 (1,2-Propanediol, 3-(4-bromophenyl)-)
61396-72-3 structure
Product Name:1,2-Propanediol, 3-(4-bromophenyl)-
CAS No:61396-72-3
MF:C9H11BrO2
MW:231.086442232132
CID:480952
PubChem ID:20332740
Update Time:2025-04-19
1,2-Propanediol, 3-(4-bromophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propanediol, 3-(4-bromophenyl)-
- 3-(4-bromophenyl)-1,2-propanediol
- 3-(4-bromophenyl)propane-1,2-diol
- DRTMEBRUKSUOCK-UHFFFAOYSA-N
- 3-(4-bromo-phenyl)-propane-1,2-diol
- 61396-72-3
- DTXSID40605578
- SCHEMBL2457986
-
- Inchi： 1S/C9H11BrO2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9,11-12H,5-6H2
- InChI Key： DRTMEBRUKSUOCK-UHFFFAOYSA-N
- SMILES： BrC1C=CC(=CC=1)CC(CO)O
Computed Properties
- Exact Mass: 229.99423
- Monoisotopic Mass: 229.99424g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 122
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.6
- Topological Polar Surface Area: 40.5?2
Experimental Properties
- PSA: 40.46
1,2-Propanediol, 3-(4-bromophenyl)- Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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