Cas no 103824-47-1 (1,3-Propanediol, 2-(bromomethoxy)-, dibenzoate)
103824-47-1 structure
Product Name:1,3-Propanediol, 2-(bromomethoxy)-, dibenzoate
CAS No:103824-47-1
MF:C18H21BrO7
MW:429.259145498276
CID:1138727
PubChem ID:71333073
Update Time:2025-04-20
1,3-Propanediol, 2-(bromomethoxy)-, dibenzoate Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Propanediol, 2-(bromomethoxy)-, dibenzoate
- benzoic acid,2-(bromomethoxy)propane-1,3-diol
- Benzoic acid--2-(bromomethoxy)propane-1,3-diol (2/1)
- DTXSID90761395
- 103824-47-1
-
- Inchi： 1S/2C7H6O2.C4H9BrO3/c2*8-7(9)6-4-2-1-3-5-6;5-3-8-4(1-6)2-7/h2*1-5H,(H,8,9);4,6-7H,1-3H2
- InChI Key： FHOCYNFKBCCMJY-UHFFFAOYSA-N
- SMILES： BrCOC(CO)CO.OC(C1C=CC=CC=1)=O.OC(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 428.04703
- Monoisotopic Mass: 428.04707g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 26
- Rotatable Bond Count: 6
- Complexity: 150
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 124?2
Experimental Properties
- PSA: 124.29
1,3-Propanediol, 2-(bromomethoxy)-, dibenzoate Related Literature
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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