Benzoic acid, 4-fluoro-, ethyl ester
Basic information
- CAS
451-46-7- Standard SMILES
CCOC(=O)c1ccc(F)cc1- InChIKey
UMPRJGKLMUDRHL-UHFFFAOYSA-N- Molecular formula
- C9H9FO2
- Average molar mass
- 168.16 g/mol
- Monoisotopic mass
- 168.05865775
Names & identifiers
- Preferred name
- Benzoic acid, 4-fluoro-, ethyl ester
- IUPAC
- ethyl 4-fluorobenzoate
- English name
- Ethyl 4-fluorobenzoate
- Molecular formula
- C9H9FO2
- Molecular weight
- 168.16
Names & synonyms
Ethyl 4-fluorobenzoate451-46-74-Fluorobenzoic acid ethyl esterEthyl p-fluorobenzoateBenzoic acid, 4-fluoro-, ethyl esterp-Fluorobenzoic acid, ethyl esterBenzoic acid, p-fluoro-, ethyl esterEINECS 207-194-8NSC 190692DTXSID6060006RefChem:565985DTXCID1040376
Show more names
uorobenzoateRARECHEM AL BI 0076Ethyl 4-fluorobenzoaEthyl-4-fluorbenzoatEthyep-fluorobenzoateEthyl π-fluorobenzoateethyle4-fluorobenzoateEthyl4-fluorobenzoate98%
Benzoic acid, p-fluoro-, ethyl ester (8CI)207-194-8MFCD00000351ethyl-4-fluorobenzoate4-fluoro-benzoic acid ethyl esterNSC-190692ETHYL4-FLUOROBENZOATEethyl 4-fluoro-benzoate
Database identifiers
- CAS
451-46-7- PubChem CID
- 67976
- DTXSID
DTXSID6060006- UNII
- 2X65353N8G
- EC Number
- 207-194-8
- Nikkaji
- J54J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 25 · 25-27°C
- Boiling point
- 210 °C · 210 °C (lit.)
- Density
- 1.146 g/mL · 1.146 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.486(lit.)
- Flash point
- 178 °F · 178 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Low Melting Solid
- color
- Colorless to pale yellow
- Specific Gravity
- 1.146 · 1.146
- Merck
- 14 · 14,4171
- BRN
- 1866794 · 1866794
- InChI
- InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
- InChIKey
- UMPRJGKLMUDRHL-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C1=CC=C(F)C=C1
- CAS DataBase Reference
- 451 · 451-46-7(CAS DataBase Reference)
- FDA UNII
- 2 X65353N8G · 2X65353N8G
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- F,Xi
- hazard_note
- Flammable
- safety_code
- 23-24/25-25-24
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-fluoro-, ethyl ester: INACTIVE
Applications
UsesEthyl 4-fluorobenzoate may be used in the synthesis of 4,4′-(1,4-piperazinediyl) bisbenzoic acid ethyl ester.
General DescriptionEthyl 4-fluorobenzoate is a clear colorless liquid. The purified [18F]fluoride is used for solution phase nucleophilic labeling of ethyl [18F]4-fluorobenzoate. Ethyl 4-fluorobenzoate causes N-arylation of 5-methoxyindole in presence of 18-crown-6 by using microwave-assisted technology.
Upstream & downstream products
Downstream products
Related reactions
248 records
Compound notes
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