Basic information
- Standard SMILES
Nc1ccc(F)cc1[N+](=O)[O-]- InChIKey
PUGDHSSOXPHLPT-UHFFFAOYSA-N- Molecular formula
- C6H5FN2O2
- Average molar mass
- 156.11 g/mol
- Monoisotopic mass
- 156.03350562
Names & identifiers
- Preferred name
- 4-Fluoro-2-nitroaniline
- IUPAC
- 4-fluoro-2-nitroaniline
- English name
- 4-Fluoro-2-nitrobenzeneamine
- Molecular formula
- C6H5FN2O2
- Molecular weight
- 156.11
Names & synonyms
4-Fluoro-2-nitroaniline364-78-3Benzenamine, 4-fluoro-2-nitro-EINECS 206-666-0NSC 402980PUGDHSSOXPHLPT-UHFFFAOYSA-DTXSID20189922RefChem:98962DTXCID80112413206-666-0InChI=1/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2PUGDHSSOXPHLPT-UHFFFAOYSA-N
Show more names
uoro-2-nitroaniL4-Fluoro-2-nitrobenz4-fluoro-2-nitroanile4-Fluor-2-nitro-aniline4-Fluoro-2-nitroaniline97%4-Fluoro-2-nitroaniline>4-Fluoro-2-nitroaniline,98%
4-Fluoro-2-nitrobenzeneamine2-nitro-4-fluoroaniline4-FLUORO-2-NITROBENZENAMINE4-Fluoro-2-nitrophenylamine4-fluoro-2-nitro-anilineMFCD000078304-Fluoro-2-nitrioaniline4-Fluoro-2-nitro-phenylamine
Database identifiers
- CAS
364-78-3- PubChem CID
- 67769
- DTXSID
DTXSID20189922- ChEMBL
CHEMBL4556558- UNII
- 3ETQ4SN24P
- EC Number
- 206-666-0
- Nikkaji
- J193.869J
Properties
Computed structural properties
- XLogP
- 1.3
- 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
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 90 · 90-94 °C (lit.)
- Boiling point
- 295.1 · 295.1±20.0 °C(Predicted)
- Density
- 1.3822 · 1.3822 (estimate)
- Flash point
- 193 °F · 193 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- -0.11 · -0.11±0.10(Predicted)
- form
- Crystalline Powder
- color
- Orange to brown
- Water Solubility
- INSOLUBLE
- BRN
- 2210197 · 2210197
- InChI
- InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
- InChIKey
- PUGDHSSOXPHLPT-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(F)C=C1[N+]([O-])=O
- CAS DataBase Reference
- 364 · 364-78-3(CAS DataBase Reference)
- FDA UNII
- 3 ETQ4SN24P · 3ETQ4SN24P
- NIST Chemistry Reference
- 4 · 4-Fluoro-2-nitroaniline(364-78-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37-36/37/39
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29214200 · 29214200
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-36/37/39
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses4-Fluoro-2-nitroaniline is used as a reagent in the preparation of 4-fluoro-o-phenylenediamine, 4-fluoro-N-ethyl-2-nitroaniline and N-(4-fluoro-2-nitrophenyl)-beta-alanine. It is also employed as a pharmaceutical intermediate. It acts as monodendate O-bonded ligand used in the coordination chemistry to form complexes with copper(II), nickel(II) and cobalt(II).
Uses4-Fluoro-2-nitroaniline was used as starting reagent in the synthesis of 4-fluoro-N-ethyl-2-nitroaniline and N-(4-fluoro-2-nitrophenyl)-β-alanine.
General Description4-Fluoro-2-nitroaniline forms complexes with cobalt(II), nickel(II) and copper(II).
Upstream & downstream products
Upstream raw materials
Downstream products
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