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ETHYL 3-IODO-4-METHYLBENZOATE structure

ETHYL 3-IODO-4-METHYLBENZOATE
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1. Names and Identifiers
1.1 Name
ETHYL 3-IODO-4-METHYLBENZOATE
1.2 Synonyms
3-iodo-4-methylbenzoic acid ethyl ester; Benzoic acid, 3-iodo-4-methyl-, ethyl ester; ETHYL 3-IODO-4-METHYLBENZOATE;
1.3 CAS No.
859212-59-2
1.4 CID
23073518
1.5 EINECS
617-778-8
1.6 Molecular Formula
C10H11IO2
1.7 Inchi
InChI=1S/C10H11IO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3
1.8 InChkey
KMIVUJKEQAPRIH-UHFFFAOYSA-N
1.9 Canonical Smiles
CCOC(=O)C1=CC(=C(C=C1)C)I
1.10 Isomers Smiles
CCOC(=O)C1=CC(=C(C=C1)C)I
2. NMR Spectrum
13C NMR : Predict  
1H NMR : Predict  
Predict 1H proton NMR  
3. Synthesis Route
859212-59-2Total: 1 Synthesis Route
 
64-17-5
64-17-5 396 Suppliers
 
82998-57-0
82998-57-0 84 Suppliers
 
859212-59-2
859212-59-2 5 Suppliers
4. Precursor and Product
precursor:
64-17-5
64-17-5
82998-57-0
82998-57-0
5. Computed Properties
  • Molecular Weight：290.1g/mol
  • Molecular Formula：C10H11IO2
  • Compound Is Canonicalized：True
  • Exact Mass：3.2
  • XLogP3-AA：289.98038
  • Monoisotopic Mass：289.98038
  • Complexity：182
  • Rotatable Bond Count：3
  • Hydrogen Bond Donor Count：0
  • Hydrogen Bond Acceptor Count：2
  • Topological Polar Surface Area：26.3
  • Heavy Atom Count：：13
  • Defined Atom Stereocenter Count：0
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：0
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：1
  • CACTVS Substructure Key Fingerprint：AAADccBwMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAgAAAADACimAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
6. Toltal 5 Suppliers View more
Ethyl3-iodo-4-methylbenzoate
Atomax Chemicals Co.,Ltd
  China
Tel: Update Time:2019/07/29
inquire
Benzoic acid,3-iodo-4-methyl-, ethyl ester
Beijing Infoark science and technology development limited company
China
Tel: Update Time:2019/02/25
inquire
Ethyl 3-iodo-4-methylbenzoate
Shanghai Zhiyue Biotechnology Co., Ltd.
China
Tel: Update Time:2019/04/01
inquire
3-iodo-4-methylbenzoic acid ethyl ester
Amadis Chemical Co.,Ltd.
China
Tel: Update Time:2016/07/05
inquire
ETHYL 3-IODO-4-METHYLBENZOATE
Wychem Ltd.
United Kingdom
Tel: Update Time:2019/11/25
inquire
7. Realated Product Infomation
 
1. Names and Identifiers
2. NMR Spectrum
3. Synthesis Route
4. Precursor and Product
5. Computational chemical data
6. Toltal 5 Suppliers
7. Realated Product Infomation
 
 
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