Basic information
- Standard SMILES
O=[N+]([O-])c1cccc(F)c1- InChIKey
WMASLRCNNKMRFP-UHFFFAOYSA-N- Molecular formula
- C6H4FNO2
- Average molar mass
- 141.1 g/mol
- Monoisotopic mass
- 141.02260659
Names & identifiers
- Preferred name
- 1-Fluoro-3-nitrobenzene
- IUPAC
- 1-fluoro-3-nitrobenzene
- English name
- 1-Fluoro-3-nitrobenzene
- Molecular formula
- C6H4FNO2
- Molecular weight
- 141.1
Names & synonyms
1-FLUORO-3-NITROBENZENE402-67-53-Fluoronitrobenzenem-FluoronitrobenzeneBenzene, 1-fluoro-3-nitro-m-NitrofluorobenzeneCCK4NSJ7M33-nitrofluorobenzene1-NITRO-3-FLUOROBENZENEEINECS 206-953-0NSC 60651NSC-60651
Show more names
3-FluornitrobenzolFluoronitrobenzene23-Fluoronirobenzeneuoro-3-nitrobenzeneAfatinib Impurity Z1-Fluoro-3-nitrobenzAfatinib Impurity 94
DTXSID20193201RefChem:432812DTXCID90115692Benzene, 1-fluoro-3-nitro-(8CI)Benzene, 1-fluoro-3-nitro-(8CI)(9CI)206-953-0InChI=1/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-41-Fluoro-3-nitro-benzene
Database identifiers
- CAS
402-67-5- PubChem CID
- 9823
- DTXSID
DTXSID20193201- ChEMBL
CHEMBL164634- UNII
- CCK4NSJ7M3
- EC Number
- 206-953-0
- Nikkaji
- J47.808C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 1.7 °C · 1.7 °C (lit.)
- Boiling point
- 205 °C · 205 °C (lit.)
- Density
- 1.325 g/mL · 1.325 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.525(lit.)
- RTECS
- 1385000 · DA1385000
- Flash point
- 170 °F · 170 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- clear liquid
- Specific Gravity
- 1.325 · 1.325
- color
- green-yellow
- Water Solubility
- immiscible
- BRN
- 1862210 · 1862210
- InChI
- InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChIKey
- WMASLRCNNKMRFP-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=CC([N+]([O-])=O)=C1
- CAS DataBase Reference
- 402 · 402-67-5(CAS DataBase Reference)
- FDA UNII
- 4 NSJ7M3 · CCK4NSJ7M3
- NIST Chemistry Reference
- 1 · Benzene, 1-fluoro-3-nitro-(402-67-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H373
- Precautionary statements
- 260 · P260-P280-P301+P310-P302+P352+P312-P304+P340+P311-P314
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 23 · 23/24/25-33-20/21/22
- Safety Statements
- 36 · 36/37-45-36
- RIDADR
- 2810 · UN 2810 6.1/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049085 · 29049085
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1-Fluoro-3-nitrobenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (97.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29049085
- risk_code
- 23/24/25-33-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T,Xi,Xn
- hazard_note
- Toxic/Irritant
- safety_code
- 36/37-45-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H311+H331-H373
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- Precautionary statements
- P260-P280-P301+P310-P302+P352+P312-P304+P340+P311-P314
Chemistry & industry
Applications
Uses1-Fluoro-3-nitrobenzene was used as an internal standard in the regiospecific silver-mediated fluorination of aryl silanes.
Uses1-Fluoro-3-nitrobenzene is a di-substitiuted benzene derivative used for the synthesis of fluoroaromatic compounds through fluorodenitration and other pharmaceuticals.
Upstream & downstream products
Upstream raw materials
Downstream products
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