Cas no 680620-78-4 (methyl 5-amino-4-iodo-2-nitro-benzoate)
680620-78-4 structure
Product Name:methyl 5-amino-4-iodo-2-nitro-benzoate
CAS No:680620-78-4
MF:C8H7IN2O4
MW:322.056654214859
CID:1729394
PubChem ID:44203109
Update Time:2025-04-21
methyl 5-amino-4-iodo-2-nitro-benzoate Chemical and Physical Properties
Names and Identifiers
-
- methyl 5-amino-4-iodo-2-nitro-benzoate
- LogP
- G11172
- 680620-78-4
- 5-AMINO-4-IODO-2-NITRO-BENZOIC ACID METHYL ESTER
-
- Inchi： 1S/C8H7IN2O4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,10H2,1H3
- InChI Key： YYXCKSCXYBGGBA-UHFFFAOYSA-N
- SMILES： IC1=CC(=C(C(=O)OC)C=C1N)[N+](=O)[O-]
Computed Properties
- Exact Mass: 321.94461
- Monoisotopic Mass: 321.94505g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 268
- 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: 1.6
- Topological Polar Surface Area: 98.1?2
Experimental Properties
- PSA: 95.46
methyl 5-amino-4-iodo-2-nitro-benzoate 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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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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