1,3-Difluorobenzene
Basic information
- CAS
372-18-9- Standard SMILES
Fc1cccc(F)c1- InChIKey
UEMGWPRHOOEKTA-UHFFFAOYSA-N- Molecular formula
- C6H4F2
- Average molar mass
- 114.09 g/mol
- Monoisotopic mass
- 114.02810645
Overview
1,3-difluorobenzene is a difluorobenzene carrying fluoro groups at positions 1 and 3.
Names & identifiers
- Preferred name
- 1,3-Difluorobenzene
- IUPAC
- 1,3-difluorobenzene
- English name
- 1,3-Difluorobenzene
- Molecular formula
- C6H4F2
- Molecular weight
- 114.09
Names & synonyms
1,3-DIFLUOROBENZENE372-18-9m-DifluorobenzeneBenzene, m-difluoro-VO3C26WOC2NSC-10285CHEBI:38584DTXSID50190682RefChem:72668DTXCID90113173206-746-5Benzene, 1,3-difluoro-
Show more names
1,3-DFB1,3-DifLDIFLOUROBENZENEm-difluoro-benzenm-Difluro Benzene3-DifluoroBenzene1?-Difluorobenzene1,3-DIFLUOROBENZEN
2,4-difluorobenzenemeta-Difluorobenzene1,3-DifluorbenzolVoriconazole Impurity 392,6-difluorobenzeneBenzene,3-difluoro-MFCD00000327WLN: FR CF
Database identifiers
- CAS
372-18-9- PubChem CID
- 9741
- DTXSID
DTXSID50190682- ChEBI
CHEBI:38584- UNII
- VO3C26WOC2
- EC Number
- 206-746-5
- Nikkaji
- J43.475B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 64.9
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP2.33
Physicochemical properties
- Melting point
- -59 °C · -59 °C
- Boiling point
- 83 °C · 83 °C
- Density
- 1.16 · 1.16
- vapor pressure
- 11.034 · 11.034-19.924kPa at 20-38.2℃
- refractive index
- 1.44 · 1.44
- Flash point
- -5 °C · -5 °C
- storage temp.
- Flammables area
- solubility
- 1.1 g/l · 1.1g/l
- form
- clear liquid
- Specific Gravity
- 1.163 · 1.163
- color
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
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, 1,3-difluoro-
REACH registered substance: 1,3-difluorobenzene (EC: 206-746-5)
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- rtecs
- CZ5652000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29036990
- risk_code
- 11-20-2017/11/20
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F,Xn
- hazard_note
- Highly Flammable
- safety_code
- 7-16-29-33-7/9
- hazard_class
- 3
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses1,3-Difluorobenzene has been extensively used in the synthesis of pharmaceutical and pesticide intermediate. For example, it can be used for the synthesis of fluorinated medicine such as Fluconazole, etc. and pesticide (Flucycloxuron, Diflubenzuro, etc.). It can also be used to synthesize liquid crystal materials.
UsesIt is used in the laser induced fluorencence matrix study of 1,3-difluorobenzene radical cation. It is also used synthesis of 1,2,3-triazole containing fluconazole analogues.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
195 records
Compound notes
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