Basic information
- Standard SMILES
O=C(O)c1ccc(F)c([N+](=O)[O-])c1- InChIKey
BOJWTAQWPVBIPG-UHFFFAOYSA-N- Molecular formula
- C7H4FNO4
- Average molar mass
- 185.11 g/mol
- Monoisotopic mass
- 185.01243583
Names & identifiers
- Preferred name
- 4-Fluoro-3-nitrobenzoic acid
- IUPAC
- 4-fluoro-3-nitrobenzoic acid
- English name
- 4-Fluoro-3-nitrobenzoic acid
- Molecular formula
- C7H4FNO4
- Molecular weight
- 185.11
Names & synonyms
4-Fluoro-3-nitrobenzoic acid453-71-44XU69FAU2VDTXSID30196465NSC-10311RefChem:98983DTXCID40118956207-221-33-Nitro-4-fluorobenzoic acidMFCD00007058Benzoic acid, 4-fluoro-3-nitro-p-Fluoro-3-nitrobenzoic acid
Show more names
BUTTPARK 32\01-78RARECHEM AL BO 0969TIMTEC-BB SBB008336Afatinib Impurity 1004-Fluoro-3-nitrobenzoicuoro-3-nitrobenzoic Acid
NSC 10311Afatinib Impurity 33EINECS 207-221-3UNII-4XU69FAU2V3-nitro-4-fluoro benzoic acidBBL010573AKOS000283434AB00828
Database identifiers
- CAS
453-71-4- PubChem CID
- 67987
- DTXSID
DTXSID30196465- UNII
- 4XU69FAU2V
- EC Number
- 207-221-3
- Nikkaji
- J196.154C、J374.726C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 123 · 123-126 °C (lit.)
- Boiling point
- 92 °C · 92°C 15mm
- Density
- 1.5071 · 1.5071 (estimate)
- Flash point
- 92 °C/15mm · 92°C/15mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 95 % · 95% ethanol: soluble50mg/mL, clear, light yellow
- pka
- 3.54 · 3.54±0.10(Predicted)
- form
- Powder or Crystals
- color
- Light yellow to tan
- Water Solubility
- insoluble
- BRN
- 2107562 · 2107562
- InChI
- InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
- InChIKey
- BOJWTAQWPVBIPG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(F)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 453 · 453-71-4(CAS DataBase Reference)
- FDA UNII
- 4 XU69FAU2V · 4XU69FAU2V
- NIST Chemistry Reference
- 4 · 4-Fluoro-3-nitrobenzoic acid(453-71-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 2 · 2
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (83%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- hs_code
- 29163990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Fluoro-3-nitrobenzoic acid was used:as starting reagent in the preparation of novel benzimidazoles having antimycobacterial activityin preparation of series of novel acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors containing benzimidazole core structurein preparation of bis(heterocyclic) skeletal precursors for the Pictet-Spengler reactionin solid-phase synthesis of trisubstituted [1,3,5]triazino[1,2-a]benzimidazole-2,4(3H,10H)-diones
Upstream & downstream products
Upstream raw materials
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