Cas no 138786-44-4 (Benzeneacetic acid, 2-(iodomethyl)-, methyl ester)
138786-44-4 structure
Product Name:Benzeneacetic acid, 2-(iodomethyl)-, methyl ester
CAS No:138786-44-4
MF:C10H11IO2
MW:290.097615480423
CID:1255284
PubChem ID:15155432
Update Time:2025-04-20
Benzeneacetic acid, 2-(iodomethyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, 2-(iodomethyl)-, methyl ester
- methyl 2-[2-(iodomethyl)phenyl]acetate
- DB-096163
- PRYRQQONEUDUSU-UHFFFAOYSA-N
- (2-iodomethylphenyl)-acetic acid methyl ester
- Methyl [2-(iodomethyl)phenyl]acetate
- SCHEMBL3927306
- 138786-44-4
- DTXSID10569254
-
- Inchi： 1S/C10H11IO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5H,6-7H2,1H3
- InChI Key： PRYRQQONEUDUSU-UHFFFAOYSA-N
- SMILES： ICC1C=CC=CC=1CC(=O)OC
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: 4
- Complexity: 170
- 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: 2.7
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzeneacetic acid, 2-(iodomethyl)-, methyl ester Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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