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1-ethoxy-4-nitrobenzene
Dangerous GoodsCAS number：100-29-8 molecular formula：C8H9NO3
overview
Specs
| Chinese alias | 1-乙氧基-4-硝基苯;对乙氧基硝基苯 | ||
| English alias | Phenetole,p-nitro- (8CI); 1-Ethoxy-4-nitrobenzene; 4-Ethoxy-1-nitrobenzene; 4-Ethoxynitrobenzene; 4-Nitrophenetole; 4-Nitrophenyl ethyl ether; Ethyl4-nitrophenyl ether; Ethyl p-nitrophenyl ether; NSC 9812; p-Ethoxynitrobenzene; p-Nitrobenzene ethyl ether; | ||
| CAS number | 100-29-8 | molecular formula | C8H9NO3 |
| molecular weight | 167.16 | Exact mass | - |
| PSA | 55.1 | logp | 2.5 |
numbering system
| CAS | 100-29-8 |
| UNII | O0A69I1MCU |
| Wikidata | Q19258093 |
| ChEMBL ID | CHEMBL3182742 |
| NSC Number | NSC Number: NSC9812 |
| PubChem CID | 7495 |
| Nikkaji Number | J47.827J |
| DSSTox Substance ID | DTXSID7026655 |
| European Community (EC) Number | 202-837-9 |
| PubChem Reference Collection SID | 500743494 |
| MEP ID | _25Q1B3AQ9 |
physicochemical properties
| XLogP3 | 2.5 |
| Density | 1.1176 AT 100 °C/4 °C |
| Color/Form | PRISMS FROM ALCOHOL, WATER OR ETHER |
| Complexity | 147 |
| Exact Mass | 167.058243149 |
| Solubility | SLIGHTLY SOL IN WATER, ALCOHOL; SOL IN HOT PETROLEUM ETHER; VERY SOL IN HOT ALCOHOL, DIETHYL ETHER; SOL IN ALL PROPORTIONS IN ACETONE, BENZENE |
| Flash Point | 90 °C |
| Boiling Point | 283 °C |
| Formal Charge | 0 |
| Melting Point | 60 °C |
| Vapor Pressure | 0.00623 [mmHg] |
| Chemical Classes | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| Heavy Atom Count | 12 |
| Molecular Weight | 167.16 |
| Monoisotopic Mass | 167.058243149 |
| Isotope Atom Count | 0 |
| Physical Description | Solid; [Hawley] Deep brown crystals; [MSDSonline] |
| Rotatable Bond Count | 2 |
| Kovats Retention Index | Standard non-polar: 1442.9 |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Topological Polar Surface Area | 55.1 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Adverse Effects：
Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Hazards Summary：
Emergency treatment: Methemoglobinemia; Causes somnolence, liver injury, and anesthesia after lethal doses in rats; [RTECS] May cause irritation; May be harmful by ingestion, inhalation, or skin absorption; [Aldrich MSDS]
Non-Human Toxicity Excerpts：
WHEN ADDED TO FOOD OF LARVAL & IMAGO DROSOPHILA, IT INCR INCIDENCE OF DOMINANT LETHAL MUTATIONS AMONG OFFSPRING & INCR PERCENTAGE OF UNFERTILIZED EGGS. ORAL ADMIN TO RATS INCR INCIDENCE OF CHROMOSOMAL FRAGMENTATION, BRIDGING & REARRANGEMENT IN LIVER CELLS.
Hazard Classes and Categories：
Acute Tox. 4 (100%)
Environmental Water Concentrations：
PREVIOUSLY RECOMMENDED MAX PERMISSIBLE LIMITS IN DRINKING WATER APPARENTLY SHOULD BE REVISED DOWNWARD.
Production methods and uses
purpose
Uses：
INTERMEDIATE IN PRODUCTION OF ANILINE DYES; AS A SUBSTRATE FOR CYTOCHROME P-450 MIXED-FUNCTION OXIDASES
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
100-29-8 | 4-nitrophenethyl ether | 4-nitrophenetole | p-nitrophenetole | p-ethoxynitrobenzene
