2-Methyl-5-nitrobenzonitrile - CAS 939-83-3
Catalog: |
BB041154 |
Product Name: |
2-Methyl-5-nitrobenzonitrile |
CAS: |
939-83-3 |
Synonyms: |
2-methyl-5-nitrobenzonitrile |
IUPAC Name: | 2-methyl-5-nitrobenzonitrile |
Description: | Fasitibant can be used for pharmaceutical compositions to treat bladder diseases. |
Molecular Weight: | 162.15 |
Molecular Formula: | C8H6N2O2 |
Canonical SMILES: | CC1=C(C=C(C=C1)[N+](=O)[O-])C#N |
InChI: | InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3 |
InChI Key: | XOSDYLFXPMFRGF-UHFFFAOYSA-N |
Boiling Point: | 291.5 ℃ at 760 mmHg |
Density: | 1.26 g/cm3 |
MDL: | MFCD00017040 |
LogP: | 2.29808 |
GHS Hazard Statement: | H302 (11.63%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112457265-A | Tetrazole derivative, preparation method thereof, pharmaceutical composition containing tetrazole derivative and application of pharmaceutical composition | 20201106 |
DE-102018201548-A1 | Electrolytic composition for electrochemical cell for high temperature applications | 20180201 |
WO-2019149812-A1 | Electrolyte composition for electrochemical cell for high-temperature applications | 20180201 |
WO-2016160051-A1 | Monoazo dyes with cyclic amine as fluorescence quenchers | 20150330 |
US-2017283787-A1 | Method for non-enzymatic combination of nucleic acid chains | 20140826 |
PMID | Publication Date | Title | Journal |
21201149 | 20080917 | 5-(2-Methyl-5-nitro-phen-yl)-1H-tetra-zole | Acta crystallographica. Section E, Structure reports online |
21202701 | 20080503 | 2-Methyl-5-nitro-benzonitrile | Acta crystallographica. Section E, Structure reports online |
Complexity: | 225 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.042927438 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.042927438 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 69.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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