Cas no 111160-45-3 (Benzoic acid, 4-iodo-, 1-methylethyl ester)
111160-45-3 structure
Product Name:Benzoic acid, 4-iodo-, 1-methylethyl ester
CAS No:111160-45-3
MF:C10H11IO2
MW:290.097615480423
CID:1195768
PubChem ID:13975019
Update Time:2025-04-20
Benzoic acid, 4-iodo-, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-iodo-, 1-methylethyl ester
- propan-2-yl 4-iodobenzoate
- 111160-45-3
- SCHEMBL8772634
- DTXSID30553574
- isopropyl-4-iodo-benzoate
- SXFVSQLXRDMMJP-UHFFFAOYSA-N
- AKOS008947867
- isopropyl p-iodobenzoate
-
- Inchi： 1S/C10H11IO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,1-2H3
- InChI Key： SXFVSQLXRDMMJP-UHFFFAOYSA-N
- SMILES： IC1C=CC(=CC=1)C(=O)OC(C)C
Computed Properties
- Exact Mass: 289.97993
- Monoisotopic Mass: 289.98038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 172
- 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: 3.8
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 4-iodo-, 1-methylethyl ester Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
111160-45-3 (Benzoic acid, 4-iodo-, 1-methylethyl ester) Related Products
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