HuagongsheHuagongshe Chemistry Print Report · For research reference only
Pentafluorobenzene
48945 · NSC 88293 · Five fluorine · Pentafluorobenzol · PENTAFLUOROBENZENE · pentafluoro-benzen · benzene,pentafluoro- · Pentafluorobenzene>Pentafluorobenzene,99%
Identifiers & Physical Properties
| CAS No. | 363-72-4 |
|---|---|
| Molecular formula | C6HF5 |
| Average molar mass | 168.06 g/mol |
| Monoisotopic mass | 167.99984113 g/mol |
| SMILES | Fc1cc(F)c(F)c(F)c1F |
| InChIKey | WACNXHCZHTVBJM-UHFFFAOYSA-N |
| PubChem CID | 9696 |
| EC No. | 206-658-7 |
| DTXSID | DTXSID8059893 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 125 |
| Chemical classes | Other Classes -> Halogenated Monoaromatics |
| SpringerMaterials Properties | Coriolis coupling |
| LogP (partition coefficient) | 2.53 |
| Vapor pressure | 67.6 [mmHg] |
| Physical Description | Colorless liquid[MSDSonline] |
| Melting point | -48 °C (lit.) |
| Boiling point | 85 °C (lit.) |
| Density | 1.514 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.391(lit.) |
| Flash point | 57 °F |
| Storage conditions | room temp |
| Solubility | 0.4g/lInsoluble in water. |
| Physical state | liquid |
| Specific gravity | 1.514 |
| Color | colorless |
| BRN | 1911549 |
| Henry's law constant | 7.5×10-4 mol/(m3Pa) at 25℃, Hiatt (2013) |
| Dielectric constant | 4.3600000000000003 |
| Stability | Stable. Incompatible with strong oxidizing agents. Highly flammable. |
| InChI | 1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H |
| InChIKey | WACNXHCZHTVBJM-UHFFFAOYSA-N |
| SMILES | Fc1cc(F)c(F)c(F)c1F |
| CAS DataBase Reference | 363-72-4(CAS DataBase Reference) |
| FDA UNII | IH36LU53XS |
| NIST Chemistry Reference | Benzene, pentafluoro-(363-72-4) |
| EPA Substance Registry System | Pentafluorobenzene (363-72-4) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H225-H302 |
| GHS precautionary statements | P210-P301+P312+P330 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | F,Xn,Xi,T |
| Risk statements (R) | 11-22-36/38-36/37/38-41-37/38-39/23/24/25-23/24/25 |
| Safety statements (S) | 26-37/39-16-39-45-36/37-7 |
| UN transport number | UN 1993 3/PG 2 |
| Water hazard class (WGK) | 3 |
| RTECS number | DA6651600 |
| Hazard Note | Flammable |
| TSCA inventory status | TSCA listed |
| Hazard class | 3Acute Tox. 4 OralFlam. Liq. 2 |
| Packing group | III |
| Customs code | 29036990 |
| Storage class | 3 - Flammable liquids |
| 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 | This chemical does not meet GHS hazard criteria for 4.2% (1 of 24) of reports.DangerH225 (91.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 24 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Pentafluorobenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | An irritantHarmful if swallowed[MSDSonline] |
| Hazard Classes and Categories | Flam. Liq. 2 (91.7%)Flam. Liq. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | DA6651600 |
| UN transport number | UN 1993 3/PG 2 |
| Customs code | 29036990 |
| Risk statements (R) | 11-22-36/38-36/37/38-41-37/38-39/23/24/25-23/24/25 |
| Signal word | Danger |
| GHS pictogram | GHS02,GHS07 |
| Hazard symbols | F,Xn,Xi,T |
| hazard_note | Flammable |
| Safety statements (S) | 26-37/39-16-39-45-36/37-7 |
| Hazard class | 3Acute Tox. 4 OralFlam. Liq. 2 |
| Storage class | 3 - Flammable liquids |
| Packing group | III |
| GHS hazard statements | H225-H302 |
| Limited quantities | 1.0 L (0.3 gallon) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P210-P301+P312+P330 |
Applications & Uses
Uses
Pentafluorobenzene is a fluorinated benzene with anesthetic properties. Pentafluorobenzene has been shown to potently and reversibly inhibited human α4β2 neuronal nicotinic acetylcholine receptor depe ndent on drug hydrophobicity in Xenopus laevis oocyte.