Cas no 51699-46-8 (1,3-Propanediol, 1-(3-bromophenyl)-)
51699-46-8 structure
Product Name:1,3-Propanediol, 1-(3-bromophenyl)-
CAS No:51699-46-8
MF:C9H11BrO2
MW:231.086442232132
CID:361623
PubChem ID:16098772
Update Time:2025-04-19
1,3-Propanediol, 1-(3-bromophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Propanediol, 1-(3-bromophenyl)-
- 1-(3-bromophenyl)propane-1,3-diol
- (S)-1-(3-Bromophenyl)-1,3-propanediol
- AT23931
- DTXSID80582657
- SY348546
- SCHEMBL3183753
- 51699-46-8
- 1085957-33-0
-
- Inchi： 1S/C9H11BrO2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,11-12H,4-5H2
- InChI Key： YXTVVUBNUSBKNH-UHFFFAOYSA-N
- SMILES： BrC1=CC=CC(=C1)C(CCO)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: 130
- 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: 1.4
- Topological Polar Surface Area: 40.5?2
Experimental Properties
- PSA: 40.46
1,3-Propanediol, 1-(3-bromophenyl)- Related Literature
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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