Ethyl 5-iodo-2-methylbenzoate
- Iupac Name：ethyl 5-iodo-2-methylbenzoate
- CAS No.: 612833-45-1
- Molecular Weight：290.1
- Modify Date.: 2022-11-24 23:55
1. Names and Identifiers
- 1.1 Name
- Ethyl 5-iodo-2-methylbenzoate
- 1.2 Synonyms
5-iodo-2-methylBenzoic acid ethyl ester Benzoic acid, 5-iodo-2-methyl-, ethyl ester Ethyl 5-iodo-2-methylbenzoate
- 1.3 CAS No.
- 612833-45-1
- 1.4 CID
- 44829046
- 1.5 Molecular Formula
- C10H11IO2 (isomer)
- 1.6 Inchi
- InChI=1S/C10H11IO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3
- 1.7 InChIkey
- KIXOYKIVPNXTDY-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCOC(=O)C1=C(C=CC(=C1)I)C
- 1.9 Isomers Smiles
- CCOC(=O)C1=C(C=CC(=C1)I)C
2. Properties
- 2.1 Density
- 1.592
- 2.1 Boiling point
- 305.974°C at 760 mmHg
- 2.1 Refractive index
- 1.577
- 2.1 Flash Point
- 138.849°C
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.77630
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Synthesis Route
612833-45-1Total: 3 Synthesis Route
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Literatures:
GREEN CROSS CORPORATION; LEE, Jinhwa; KIM, Jeongmin; LEE, Suk Ho; LEE, Junwon; SONG, Kwang-Seop; PARK, Eun-Jung; KIM, Min Ju; SEO, Hee Jeong; LEE, Sung-Han; SON, Eun Jung; KIM, Jong Yup; KANG, Suk Youn; KONG, Younggyu
Patent: WO2011/159067 A2, 2011 ;
WO 2011/159067 A2
Yield: null
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Literatures:
GREEN CROSS CORPORATION; LEE, Jinhwa; KIM, Jeongmin; LEE, Suk Ho; LEE, Junwon; SONG, Kwang-Seop; PARK, Eun-Jung; KIM, Min Ju; SEO, Hee Jeong; LEE, Sung-Han; SON, Eun Jung; KIM, Jong Yup; KANG, Suk Youn; KONG, Younggyu
Patent: WO2011/159067 A2, 2011 ;
Location in patent: Page/Page column 50-51 ;
WO 2011/159067 A2
Yield: ~89%
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6. Computational chemical data
- Molecular Weight: 290.1g/mol
- Molecular Formula: C10H11IO2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- Exact Mass: 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: AAADccBwMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAgAAAADACimAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==
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8. Realated Product Infomation
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