Basic information
- CAS
364-76-1- Standard SMILES
Nc1ccc(F)c([N+](=O)[O-])c1- InChIKey
LLIOADBCFIXIEU-UHFFFAOYSA-N- Molecular formula
- C6H5FN2O2
- Average molar mass
- 156.11 g/mol
- Monoisotopic mass
- 156.03350562
Overview
4-fluoro-3-nitroaniline is a nitroaniline and an organofluorine compound.
Names & identifiers
- Preferred name
- 4-Fluoro-3-nitroaniline
- IUPAC
- 4-fluoro-3-nitroaniline
- English name
- 4-Fluoro-3-nitroaniline
- Molecular formula
- C6H5FN2O2
- Molecular weight
- 156.11
Names & synonyms
4-Fluoro-3-nitroaniline364-76-13-Nitro-4-fluoroaniline4-Fluoro-3-nitrobenzenamineBenzenamine, 4-fluoro-3-nitro-DTXSID5052042R8DY9W4LRVNSC-10293DTXCID6030609CHEBI:48642RefChem:523234206-665-5
Show more names
5-AMINO-2-FLUORONITROBENZENE4-F-3NAuoro-3-nitroaniL4-Fluoro-3-nitroanil4-Fluor-3-nitroanilin4-fluoro-3-nitro-anilin4-Fluoro-3-phenylnitramine
4-Fluoro-3-nitro-anilineAniline, 4-fluoro-3-nitro-C6H5FN2O2MFCD000078333-nitro-4-fluoro aniline4-fluoro-3-nitro aniline4-fluoro-3-nitrophenylamineNSC 10293
Database identifiers
- CAS
364-76-1- PubChem CID
- 67768
- DTXSID
DTXSID5052042- ChEBI
CHEBI:48642- UNII
- R8DY9W4LRV
- EC Number
- 206-665-5
- Nikkaji
- J60.428C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitroanilines
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical DescriptionYellow or gold powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
3.65
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physicochemical properties
- Melting point
- 94 · 94-96 °C (lit.)
- Boiling point
- 331.3 · 331.3±22.0 °C(Predicted)
- Density
- 0.43 g/cm3 · 0.43 g/cm3 (20℃)
- Flash point
- 196 °F · 196 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Powder
- pka
- 2.36 · 2.36±0.10(Predicted)
- color
- Ochre
- Water Solubility
- Insoluble
- BRN
- 2210199 · 2210199
- InChI
- InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
- InChIKey
- LLIOADBCFIXIEU-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(F)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 364 · 364-76-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 DY9W4LRV · R8DY9W4LRV
- NIST Chemistry Reference
- 4 · Benzenamine, 4-fluoro-3-nitro-(364-76-1)
- EPA Substance Registry System
- 4 · 4-Fluoro-3-nitroaniline (364-76-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H301-H335-H302
- Precautionary statements
- 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-22
- Safety Statements
- 36 · 36/37-37/39-26
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 1700000 · BY1700000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29214210 · 29214210
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2
- Limited Quantities
- 1 Kg · 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-Fluoro-3-nitroaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes changes in bladder weight, change in clotting factors, and changes in erythrocyte count in 90-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; May induce methemoglobinemia; [Alfa Aesar MSDS] See 4-Chloro-2-nitroaniline, 2-Chloro-5-nitroaniline, and 1-Amino-2-chloro-4-nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 4 (95.9%)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Toxicity DataLC50 (rat) > 200,000 mg/m3/1hr
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BY1700000
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29214210
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-37/39-26
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H315-H319-H301-H335-H302
- Limited Quantities
- 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
- Precautionary statements
- P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-fluoro-3-nitro-: ACTIVE
Applications
Uses4-Fluoro-3-nitroaniline is used in the preparation of commercial hair dyes. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals.
Uses4-Fluoro-3-nitroaniline was used in the preparation of commercial hair dyes.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 4-fluoro-3-nitroaniline is a nitroaniline and an organofluorine compound.
Related reactions
147 records
Compound notes
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