2-(4-Fluorophenyl)acetic acid
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Basic information
- CAS
405-50-5- Standard SMILES
O=C(O)Cc1ccc(F)cc1- InChIKey
MGKPFALCNDRSQD-UHFFFAOYSA-N- Molecular formula
- C8H7FO2
- Average molar mass
- 154.14 g/mol
- Monoisotopic mass
- 154.04300768
Overview
a positron emitting tumor imaging agent; structure in first source
Names & identifiers
- Preferred name
- 2-(4-Fluorophenyl)acetic acid
- IUPAC
- 2-(4-fluorophenyl)acetic acid
- English name
- 4-Fluorophenylacetic acid
- Molecular formula
- C8H7FO2
- Molecular weight
- 154.14
Names & synonyms
2-(4-Fluorophenyl)acetic acidFPAA cpdRefChem:8580734-FLUOROPHENYLACETIC ACID405-50-5p-Fluorophenylacetic acid(4-Fluorophenyl)acetic acidBenzeneacetic acid, 4-fluoro-4-Fluorobenzeneacetic acidMFCD00004343Acetic acid, (p-fluorophenyl)-(p-Fluorophenyl)acetic acid
Show more names
RARECHEM AL BO 01314-FluorophenylaceticOf the acid fluoride2-(4-fluorophenyl)acetate
Ba 2821S5YJV7CAZ1(4-fluoro-phenyl)-acetic acid2-(4-fluorophenyl)-acetic acidNSC-402UNII-S5YJV7CAZ14-fluorophenyl acetic acidNSC 402
Database identifiers
- CAS
405-50-5- PubChem CID
- 9837
- DTXSID
DTXSID0059956- UNII
- S5YJV7CAZ1
- EC Number
- 206-972-4
- Nikkaji
- J46I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Pipamperone
LogP1.6
Physicochemical properties
- Melting point
- 81 · 81-83 °C (lit.)
- Boiling point
- 164 °C · 164°C (2.25 torr)
- Density
- 1.185 · 1.1850 (estimate)
- Flash point
- 100 °C · >100°C
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1:4.25 (25°C)
- form
- Shiny Crystalline Powder or Flakes
- color
- White
- Water Solubility
- Insoluble in water.
- Merck
- 14 · 14,4177
- BRN
- 972145 · 972145
- InChI
- InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
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
This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.
Warning
H315 (98%): 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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzeneacetic acid, 4-fluoro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-36/37/39-27-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 4-fluoro-: INACTIVE
Applications
Uses4-Fluorophenylacetic acid is used as an intermediate in the production of fluorinated anesthetics.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
244 records
Compound notes
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