3,5-Difluorobenzoic acid
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Basic information
- CAS
455-40-3- Standard SMILES
O=C(O)c1cc(F)cc(F)c1- InChIKey
GONAVIHGXFBTOZ-UHFFFAOYSA-N- Molecular formula
- C7H4F2O2
- Average molar mass
- 158.1 g/mol
- Monoisotopic mass
- 158.01793581
Names & identifiers
- Preferred name
- 3,5-Difluorobenzoic acid
- IUPAC
- 3,5-difluorobenzoic acid
- English name
- 3,5-Difluorobenzoic acid
- Molecular formula
- C7H4F2O2
- Molecular weight
- 158.1
Names & synonyms
3,5-Difluorobenzoic acid455-40-3Benzoic acid, 3,5-difluoro-DTXSID80196536NSC 403726RefChem:91513DTXCID20119027610-261-8GONAVIHGXFBTOZ-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11MFCD000103233,5 difluorobenzoic acid
Show more names
3,5-DifluorobenzoicRARECHEM AL BO 0255TIMTEC-BB SBB0066633,5-DifluorobenzoicAcid>3,5-Difluorobenzoicacid98%3,5-Difluorobenzoicacid,97%3,5-Difluorobenzoic acid 98%3, 5 - two fluorine benzoic acid
3,5 difluoro benzoic acidSCHEMBL1577143,5-Difluorobenzoic acid, 97%AB01033PS-8818D2596NSC 403726; 3,?5-?Difluoro-benzoic AcidNSC403726
Database identifiers
- CAS
455-40-3- PubChem CID
- 101265
- DTXSID
DTXSID80196536- EC Number
- 610-261-8
- Nikkaji
- J921.390B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 121 · 121-123 °C (lit.)
- Boiling point
- 243.2 · 243.2±20.0 °C(Predicted)
- Density
- 1.3486 · 1.3486 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- pka
- 3.52 · 3.52±0.10(Predicted)
- form
- Solid
- color
- White to Pale Yellow
- BRN
- 1940680 · 1940680
- InChI
- InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
- InChIKey
- GONAVIHGXFBTOZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(F)=CC(F)=C1
- CAS DataBase Reference
- 455 · 455-40-3(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Benzoic acid, 3,5-difluoro- (455-40-3)
- UNSPSC Code
- 12352100 · 12352100
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]
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.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,5-difluoro-: ACTIVE
Applications
Uses3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent
General Description3,5-Difluorobenzoic acid forms dimers that were stabilized by hydrogen bonds between carboxyl groups. The on-line determination of 3,5-difluorobenzoic acid in water was studied using membrane inlet mass spectrometry with in-membrane preconcentration.
Upstream & downstream products
Upstream raw materials
Related reactions
34 records
Compound notes
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