Basic information
- CAS
653-21-4- Standard SMILES
O=C(O)Cc1c(F)c(F)c(F)c(F)c1F- InChIKey
LGCODSNZJOVMHV-UHFFFAOYSA-N- Molecular formula
- C8H3F5O2
- Average molar mass
- 226.1 g/mol
- Monoisotopic mass
- 226.00532014
Names & identifiers
- Preferred name
- (Pentafluorophenyl)acetic acid
- IUPAC
- 2-(2,3,4,5,6-pentafluorophenyl)acetic acid
- English name
- 2,3,4,5,6-Pentafluorophenylacetic acid
- Molecular formula
- C8H3F5O2
- Molecular weight
- 226.1
Names & synonyms
653-21-4(Pentafluorophenyl)acetic acidBenzeneacetic acid, 2,3,4,5,6-pentafluoro-F2HFR5VJK7EINECS 211-497-0DTXSID502156422,3,4,5,6-PENTAFLUOROBENZENEACETIC ACIDRefChem:406809DTXCID80138133211-497-0Pentafluorophenylacetic acid2,3,4,5,6-Pentafluorophenylacetic acid
Show more names
RARECHEM AL BO 0298pentaflurobenzalcoholBenzopyrene Impurity 10Pentafluorophenylaceticacid98%PentafluorophenylaceticAcid>Pentafluorophenylacetic acid 98%2,3,4,5,6-PENTAFLUORPHENYLACETIC ACID
2-(Perfluorophenyl)acetic acid2-(2,3,4,5,6-pentafluorophenyl)acetic acidMFCD00004316P1004EN300-23512O105352,3,4,5,6-Pentafluorophenylacetic acid, 99%Z152448270
Database identifiers
- CAS
653-21-4- PubChem CID
- 69553
- DTXSID
DTXSID50215642- UNII
- F2HFR5VJK7
- EC Number
- 211-497-0
- Nikkaji
- J205.937A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Melting point
- 108 · 108-110 °C(lit.)
- Boiling point
- 235.3 · 235.3±35.0 °C(Predicted)
- Density
- 1.5096 · 1.5096 (estimate)
- storage temp.
- Store at room temperature
- solubility
- 95 % · 95% ethanol: soluble50mg/mL, clear, colorless to very faintly yellow
- pka
- 3.3 · 3.30±0.10(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 2056612 · 2056612
- InChI
- 1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
- InChIKey
- LGCODSNZJOVMHV-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1c(F)c(F)c(F)c(F)c1F
- CAS DataBase Reference
- 653 · 653-21-4(CAS DataBase Reference)
- FDA UNII
- 2 HFR5VJK7 · F2HFR5VJK7
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 7 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. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2,3,4,5,6-Pentafluorophenylacetic acid has been used in the preparation of:2,3,4,5,6-pentafluorophenylacetyl chloride4-bromo-phenacyl-2,3,4,5,6-pentafluorophenyl acetate
General DescriptionFT-IR and FT-Raman spectra of 2,3,4,5,6-pentafluorophenylacetic acid has been studied.
Upstream & downstream products
Upstream raw materials
Suppliers61 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
常州新氟化学有限公司13275212658 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
1 records
Compound notes
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