Basic information
- Standard SMILES
O=C(O)Cc1ccccc1F- InChIKey
RPTRFSADOICSSK-UHFFFAOYSA-N- Molecular formula
- C8H7FO2
- Average molar mass
- 154.14 g/mol
- Monoisotopic mass
- 154.04300768
Names & identifiers
- Preferred name
- Benzeneacetic acid, 2-fluoro-
- IUPAC
- 2-(2-fluorophenyl)acetic acid
- English name
- 2-Fluorophenylacetic acid
- Molecular formula
- C8H7FO2
- Molecular weight
- 154.14
Names & synonyms
2-Fluorophenylacetic acido-Fluorophenylacetic acidBenzeneacetic acid, 2-fluoro-Acetic acid, (o-fluorophenyl)-AI3-52626NSC 401EINECS 207-196-9DTXSID1060007RefChem:562841DTXCID6040379207-196-9451-82-1
Show more names
O-fluorine acidRARECHEM AL BO 01102-Fluorophenylacetico-flurophenylacetic acid2-Fluorphenylessigsaeure2-fluoro-benzeneaceticaci2-fluoro-benzeneacetic acid2-Fluorophenylaceticacid97%
2-(2-fluorophenyl)acetic acidMFCD000043152-fluorobenzeneacetic acid(2-fluorophenyl)acetic acidX2W3C5ER3N2Fluorophenylacetic acidBDBM16422NSC-401
Database identifiers
- CAS
451-82-1- PubChem CID
- 67979
- DTXSID
DTXSID1060007- UNII
- X2W3C5ER3N
- EC Number
- 207-196-9
- Nikkaji
- J196.148I
Properties
Computed structural properties
- XLogP
- 1.5
- 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
- 60 · 60-62 °C (lit.)
- Boiling point
- 203.5 °C · 203.5°C (rough estimate)
- Density
- 1.185 · 1.1850 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- pka
- 4.01 · 4.01±0.10(Predicted)
- color
- Off-White
- BRN
- 775955 · 775955
- InChI
- InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- RPTRFSADOICSSK-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC=C1F
- CAS DataBase Reference
- 451 · 451-82-1(CAS DataBase Reference)
- FDA UNII
- 2 W3C5ER3N · X2W3C5ER3N
- NIST Chemistry Reference
- O-fluorophenylacetic acid(451-82-1)
- EPA Substance Registry System
- 2 · Benzeneacetic acid, 2-fluoro- (451-82-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 280 g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38-36/37/38
- Safety Statements
- 22 · 22-24/25-36/37/39-27-26
- WGK Germany
- 3 · 3
- F
- 13 · 13
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Skin Irrit. 2
Safety & regulation
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 48 reports by companies from 6 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
- F
- 13
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- 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
- H319-H315-H335
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 2-fluoro-: ACTIVE
Applications
Uses2-Fluorophenylacetic acid was used: in the synthesis of thiazolino[3,2-c]pyrimidin-5,7-diones and N-[2-(3,4-dichlorophenyl)-ethyl]-N′-[2-(2-fluorophenyl)-ethyl]-ethane-1,2-diamineas chiral derivatizing agent for determination of enantiomeric composition of chiral, nonracemic compounds by 19F NMR spectroscopy
General Description2-Fluorophenylacetic acid is chiral derivatizing agent for determination of enantiomeric composition of chiral, nonracemic compounds by 19F NMR spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
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