Basic information
- CAS
100-29-8- Standard SMILES
CCOc1ccc([N+](=O)[O-])cc1- InChIKey
NWPKEYHUZKMWKJ-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 4-Nitrophenetol
- IUPAC
- 1-ethoxy-4-nitrobenzene
- English name
- 4-NITROPHENETOLE
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
4-Nitrophenetolpara-nitrophenetolRefChem:1000761-ethyl-4-nitrophenyl ether4-NITROPHENETOLE1-Ethoxy-4-nitrobenzenep-Nitrophenetole100-29-8Phenetole, p-nitro-Benzene, 1-ethoxy-4-nitro-p-Ethoxynitrobenzenep-Nitrophenetol
Show more names
4-Nitrophenylethyletherp-Nitrophenylethyletherp-nitro-phenetolPARA-NITROPHENETOLE
4-EthoxynitrobenzeneEthyl p-nitrophenyl ether4-ethoxy-1-nitrobenzeneNSC 9812DTXSID70266551-ethoxy-4-nitro-benzeneO0A69I1MCUNSC-9812
Database identifiers
- CAS
100-29-8- PubChem CID
- 7495
- DTXSID
DTXSID7026655- ChEMBL
CHEMBL3182742- UNII
- O0A69I1MCU
- EC Number
- 202-837-9
- Nikkaji
- J47.827J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesDiamagnetic susceptibility
LogP2.53
Density1.1176 AT 100 °C/4 °C
Color/FormPRISMS FROM ALCOHOL, WATER OR ETHER
SolubilitySLIGHTLY SOL IN WATER, ALCOHOL; SOL IN HOT PETROLEUM ETHER; VERY SOL IN HOT ALCOHOL, DIETHYL ETHER; SOL IN ALL PROPORTIONS IN ACETONE, BENZENE
Flash Point90 °C
Boiling Point283 °C
Melting Point60 °C
Vapor Pressure0.00623 [mmHg]
Physical DescriptionSolid; [Hawley] Deep brown crystals; [MSDSonline]
Physicochemical properties
- Melting point
- 56 · 56-60 °C
- Boiling point
- 112 · 112-115 °C (3 mmHg)
- Density
- 1.1176 · 1.1176
- refractive index
- 1.5475 · 1.5475 (estimate)
- form
- powder to crystal
- color
- White to Orange to Green
- Stability
- Stable. Incompatible with strong oxidizing agents.
- CAS DataBase Reference
- 100 · 100-29-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 A69I1MCU · O0A69I1MCU
- NIST Chemistry Reference
- 1 · 1-Ethoxy-4-nitrobenzene(100-29-8)
- EPA Substance Registry System
- p-Nitrophenetole (100-29-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H312-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25-22
- RTECS
- 600000 · DA0600000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29093090 · 29093090
- Hazardous Substances Data
- 100 · 100-29-8(Hazardous Substances Data)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] 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]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
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.
Environmental Water ConcentrationsPREVIOUSLY RECOMMENDED MAX PERMISSIBLE LIMITS IN DRINKING WATER APPARENTLY SHOULD BE REVISED DOWNWARD.
Safety data
- tsca
- TSCA listed
- rtecs
- DA0600000
- hs_code
- 29093090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25-22
- Hazard statements
- H332-H312-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
- Hazardous Substances Data
- 100-29-8(Hazardous Substances Data)
Chemistry & industry
Pharmacology
Absorption, Distribution and Excretion
RADIOACTIVE LABEL FROM ETHYL-(14)C-P-NITROPHENETOLE WAS BOUND IN VITRO TO BOVINE PLASMA ALBUMIN, SALMON SPERM DNA & YEAST RNA. RAT LIVER MICROSOMAL HYDROXYLATING SYSTEM INCR EXTENT OF BINDING & MICROSOMAL FRACTIONS FROM RATS TREATED WITH 3-METHYLCHOLANTHRENE FURTHER INCR BINDING.
Uses & manufacturing
Uses
Used as an intermediate in the production of aniline dyes; [HSDB]
INTERMEDIATE IN PRODUCTION OF ANILINE DYES; AS A SUBSTRATE FOR CYTOCHROME P-450 MIXED-FUNCTION OXIDASES
General Manufacturing InformationBenzene, 1-ethoxy-4-nitro-: INACTIVE
Applications
UsesReduction of 4-Ethoxynitrobenzene gives p-phenetidine [156-43-4], which undergoes similar reactions to p-anisidine and is also the intermediate for the analgesic phenacetin (4-ethoxyacetanilide [62- 44-2]) and the sweetener dulcin (4-ethoxyphenylurea [150-69-6]).
UsesDyes and other intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers6 total
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
3 records
Compound notes
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