2-(2-Fluorophenoxy)-benzoic acid
Basic information
- CAS
2795-61-1- Standard SMILES
O=C(O)c1ccccc1Oc1ccccc1F- InChIKey
IRDFTUPBYRSFEP-UHFFFAOYSA-N- Molecular formula
- C13H9FO3
- Average molar mass
- 232.21 g/mol
- Monoisotopic mass
- 232.05357231
Names & identifiers
- Preferred name
- 2-(2-Fluorophenoxy)-benzoic acid
- IUPAC
- 2-(2-fluorophenoxy)benzoic acid
- English name
- 2-(2-fluorophenoxy)benzoic acid
- Molecular formula
- C13H9FO3
- Molecular weight
- 232.21
Names & synonyms
2795-61-12-(2-Fluorophenoxy)-benzoic acidRefChem:453867111-816-22-(2-fluorophenoxy)benzoic acidSCHEMBL238072MFCD11107574AKOS000264514EN300-7540440Benzoic acid, 2-(2-fluorophenoxy)-JR-13405, 2-(2-Fluorophenoxy)benzoic acid, 95%
Database identifiers
- CAS
2795-61-1- PubChem CID
- 12920932
- EC Number
- 111-816-2
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 140 °C · 140 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 323.5 · 323.5±27.0 °C(Predicted)
- Density
- 1.313 · 1.313±0.06 g/cm3(Predicted)
- pka
- 3.21 · 3.21±0.36(Predicted)
- form
- solid
- InChI
- 1S/C13H9FO3/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,(H,15,16)
- InChIKey
- IRDFTUPBYRSFEP-UHFFFAOYSA-N
- SMILES
- FC1=CC=CC=C1OC2=CC=CC=C2C(O)=O
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HS Code
- 2918999090 · 2918999090
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]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2918999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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