Benzoylnitromethane - CAS 614-21-1
Catalog: |
BB031098 |
Product Name: |
Benzoylnitromethane |
CAS: |
614-21-1 |
Synonyms: |
2-nitro-1-phenylethanone |
IUPAC Name: | 2-nitro-1-phenylethanone |
Description: | Benzoylnitromethane (CAS# 614-21-1) is a useful research chemical. |
Molecular Weight: | 165.15 |
Molecular Formula: | C8H7NO3 |
Canonical SMILES: | C1=CC=C(C=C1)C(=O)C[N+](=O)[O-] |
InChI: | InChI=1S/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2 |
InChI Key: | JTWHVBNYYWFXSI-UHFFFAOYSA-N |
Boiling Point: | 298.6 °C at 760 mmHg |
Density: | 1.234 g/cm3 |
Appearance: | White waxy crystalline powder or flakes |
MDL: | MFCD00010218 |
LogP: | 1.66920 |
GHS Hazard Statement: | H302 (100%): 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 |
WO-2021017597-A1 | Method for preparing pyrimidine salicylic acid oxime ester compound and use thereof as herbicide | 20190730 |
WO-2020253533-A1 | Synthesis method for 1-methyl-1h-indazole-6-carboxylic acid | 20190617 |
WO-2020202180-A1 | Indole-ynone mediated benzoannulation process for the preparation of carbazoles- carbazomycin a, calothrixin b and staurosporinone | 20190329 |
WO-2020123855-A1 | Inhibitor compounds for male contraception | 20181212 |
US-2020338217-A1 | Anionic chelate compounds | 20171220 |
PMID | Publication Date | Title | Journal |
22050275 | 20111201 | Characterisation of Plasmodium falciparum aspartic protease inhibition by piperidine derivatives | Natural product research |
22220090 | 20111101 | (E)-1-(2,4-Dinitro-phen-yl)-2-[1-(2-nitro-phen-yl)ethyl-idene]hydrazine | Acta crystallographica. Section E, Structure reports online |
21054900 | 20101107 | 2-Aminoacetophenone as a potential breath biomarker for Pseudomonas aeruginosa in the cystic fibrosis lung | BMC pulmonary medicine |
20146090 | 20100901 | Biodegradation of the major color containing compounds in distillery wastewater by an aerobic bacterial culture and characterization of their metabolites | Biodegradation |
21579493 | 20100522 | (E)-3-(4-Fluoro-phen-yl)-1-(2-nitro-phen-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 179 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 165.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 165.042593085 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 62.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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