Dimethyl 5-nitroisophthalate - CAS 13290-96-5
Catalog: |
BB007655 |
Product Name: |
Dimethyl 5-nitroisophthalate |
CAS: |
13290-96-5 |
Synonyms: |
dimethyl 5-nitrobenzene-1,3-dicarboxylate |
IUPAC Name: | dimethyl 5-nitrobenzene-1,3-dicarboxylate |
Description: | Dimethyl 5-nitroisophthalate (CAS# 13290-96-5) is a useful chemical in organic synthesis. |
Molecular Weight: | 239.18 |
Molecular Formula: | C10H9NO6 |
Canonical SMILES: | COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC |
InChI: | InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3 |
InChI Key: | GGTSJKFPGKFLCZ-UHFFFAOYSA-N |
Boiling Point: | 360.2 °C at 760 mmHg |
Density: | 1.35 g/cm3 |
Appearance: | Slightly yellow fine crystalline powder |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD00008429 |
LogP: | 1.69120 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21201719 | 20080809 | Dimethyl 5-nitro-isophthalate | Acta crystallographica. Section E, Structure reports online |
17088066 | 20070115 | Synthesis, characterization, and in vivo skeletal localization of a new (99m)Tc-based multidentate phosphonate chelate: 5-Amino-1,3-bis(ethylamine-(N,N dimethyl diphosphonic acid) acetamido) benzene | Bioorganic & medicinal chemistry |
Complexity: | 299 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.04298701 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.04298701 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 98.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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