Basic information
- CAS
331-25-9- Standard SMILES
O=C(O)Cc1cccc(F)c1- InChIKey
YEAUYVGUXSZCFI-UHFFFAOYSA-N- Molecular formula
- C8H7FO2
- Average molar mass
- 154.14 g/mol
- Monoisotopic mass
- 154.04300762
Names & identifiers
- Preferred name
- 3-Fluorophenylacetic acid
- IUPAC
- 2-(3-fluorophenyl)acetic acid
- English name
- 3-Fluorophenylacetic acid
- Molecular formula
- C8H7FO2
- Molecular weight
- 154.14
Names & synonyms
3-Fluorophenylacetic acidBenzeneacetic acid, 3-fluoro-m-Fluorophenylacetic acid(m-Fluorophenyl)acetic acid3-Fluorophenlacetic acidEINECS 206-360-7NSC 88344DTXSID0059821RefChem:93968DTXCID4038633206-360-7YEAUYVGUXSZCFI-UHFFFAOYSA-N
Show more names
RARECHEM AL BO 01213-FluorophenylaceticBetween the fluorine acid3-fluoro-benzeneaceticaci3-fluoro-benzeneacetic acid3-Fluorophenylaceticacid98%
331-25-92-(3-fluorophenyl)acetic acid(3-fluorophenyl)acetic acidAcetic acid, (m-fluorophenyl)-MFCD000043314CP7BU47LDNSC-883443-Fluorophenyl acetic acid
Database identifiers
- CAS
331-25-9- PubChem CID
- 67617
- DTXSID
DTXSID0059821- ChEMBL
CHEMBL136104- UNII
- 4CP7BU47LD
- EC Number
- 206-360-7
- Nikkaji
- J193.761H
Properties
Computed structural properties
- XLogP
- 1.7
- 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
- 147
Physicochemical properties
- Melting point
- 42 · 42-44 °C (lit.)
- Boiling point
- 151 °C · 151 °C
- Density
- 1.185 · 1.1850 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.1 · 4.10±0.10(Predicted)
- color
- White to Almost white
- Water Solubility
- Slightly soluble in chloroform and methanol. Insoluble in water.
- BRN
- 775898 · 775898
- InChI
- InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- YEAUYVGUXSZCFI-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC(F)=C1
- CAS DataBase Reference
- 331 · 331-25-9(CAS DataBase Reference)
- FDA UNII
- 4 CP7BU47LD · 4CP7BU47LD
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (18.8%)；STOT SE 3 (16.7%)
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
- 22-24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 3-fluoro-: INACTIVE
Applications
Uses3-Fluorophenylacetic acid has been used as building block to synthesize the pentaamine and bis-heterocyclic libraries. It is also used as a medicine intermediates.
Uses3-Fluorophenylacetic acid has been used as building block to synthesize the pentaamine and bis-heterocyclic libraries.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
92 records
Compound notes
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