HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,3-Difluorobenzene
M-DIFLUOROBENZENE · 1,3-DFB · 1,3-DifL · DIFLOUROBENZENE · m-difluoro-benzen · m-Difluro Benzene · 1,3-Difluorbenzol · 3-DifluoroBenzene
Identifiers & Physical Properties
| CAS No. | 372-18-9 |
|---|---|
| Molecular formula | C6H4F2 |
| Average molar mass | 114.09 g/mol |
| Monoisotopic mass | 114.02810657 g/mol |
| SMILES | Fc1cccc(F)c1 |
| InChIKey | UEMGWPRHOOEKTA-UHFFFAOYSA-N |
| PubChem CID | 9741 |
| ChEBI | CHEBI:38584 |
| EC No. | 206-746-5 |
| DTXSID | DTXSID50190682 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 64.9 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Pesticides | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| Melting point | -59 °C |
| Boiling point | 83 °C |
| Density | 1.163 g/mL at 25 °C(lit.) |
| Vapor pressure | 11.034-19.924kPa at 20-38.2℃ |
| Refractive index | n20/D 1.438(lit.) |
| Flash point | 36 °F |
| Storage conditions | Flammables area |
| Solubility | 1.1g/linsoluble |
| Physical state | Liquid |
| Specific gravity | 1.163 |
| Color | Clear colorless to yellow |
| Specific heat capacity | Cp(liquid): 1.39 J/(g·K), at 25℃ |
| BRN | 1904537 |
| Henry's law constant | 3.6×10-3 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012) |
| Dielectric constant | 5.2400000000000002 |
| InChI | 1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H |
| InChIKey | UEMGWPRHOOEKTA-UHFFFAOYSA-N |
| SMILES | Fc1cccc(F)c1 |
| LogP (partition coefficient) | 2.21-2.52 at 25℃ and pH6.5 |
| CAS DataBase Reference | 372-18-9(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | VO3C26WOC2 |
| NIST Chemistry Reference | Benzene, 1,3-difluoro-(372-18-9) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02 |
| Signal word | Danger |
| GHS hazard statements | H333-H225 |
| GHS precautionary statements | P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P304+P312-P303+P361+P353-P403+P235 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | F,Xn |
| Risk statements (R) | 11-20-2017/11/20 |
| Safety statements (S) | 7-16-29-33-7/9 |
| UN transport number | UN 1993 3/PG 2 |
| Water hazard class (WGK) | 1 |
| RTECS number | CZ5652000 |
| Hazard Note | Highly Flammable |
| Hazard class | 3Flam. Liq. 2 |
| Packing group | II |
| Customs code | 29036990 |
| Storage class | 3 - Flammable liquids |
| REACH registrations | Active |
| Limited quantities | 1.0 L (0.3 gallon) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH225 (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. |
|---|---|
| Regulatory information | Chemical: Benzene, 1,3-difluoro-Status: Active Update: 21-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27443 |
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 1 |
| RTECS number | CZ5652000 |
| UN transport number | UN 1993 3/PG 2 |
| Customs code | 29036990 |
| Risk statements (R) | 11-20-2017/11/20 |
| Signal word | Danger |
| GHS pictogram | GHS02 |
| Hazard symbols | F,Xn |
| hazard_note | Highly Flammable |
| Safety statements (S) | 7-16-29-33-7/9 |
| Hazard class | 3Flam. Liq. 2 |
| Storage class | 3 - Flammable liquids |
| Packing group | II |
| GHS hazard statements | H333-H225 |
| Limited quantities | 1.0 L (0.3 gallon) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| REACH registrations | Active |
| GHS precautionary statements | P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P304+P312-P303+P361+P353-P403+P235 |
Applications & Uses
Uses
1,3-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.
Uses
It 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.