Pentafluorobenzene (HCID 9696)

Names & identifiers

Preferred name: Pentafluorobenzene
IUPAC: 1,2,3,4,5-pentafluorobenzene
English name: Pentafluorobenzene
Molecular formula: C6HF5
Molecular weight: 168.06

Names & synonyms

PENTAFLUOROBENZENE363-72-41,2,3,4,5-PentafluorobenzeneBenzene, pentafluoro-EINECS 206-658-7IH36LU53XSBenzene, 1,2,3,4,5-pentafluoro-NSC 88293NSC-88293DTXSID8059893363-88-2Benzene, pentafluoro

Show more names

48945Five fluorinePentafluorobenzolpentafluoro-benzenbenzene,pentafluoro-Pentafluorobenzene>Pentafluorobenzene,99%Pentafluorobenzene,98+%

RefChem:859801DTXCID4039154Benzene, 1,2,3,4,5pentafluoro206-658-7690-865-6C6HF5MFCD00000286UNII-IH36LU53XS

Database identifiers

CAS: 363-72-4、363-88-2
PubChem CID: 9696
DTXSID: DTXSID8059893
UNII: IH36LU53XS
EC Number: 206-658-7、690-865-6
Nikkaji: J40J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials PropertiesCoriolis coupling

LogP2.53

Vapor Pressure67.6 [mmHg]

Physical DescriptionColorless liquid; [MSDSonline]

Physicochemical properties

Melting point: -48 °C · -48 °C (lit.)
Boiling point: 85 °C · 85 °C (lit.)
Density: 1.514 g/mL · 1.514 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.391(lit.)
Flash point: 57 °F · 57 °F
storage temp.: room temp
solubility: 0.4 g/l · 0.4g/l
form: liquid
Specific Gravity: 1.514 · 1.514
color: colorless
Water Solubility: Insoluble in water.
BRN: 1911549 · 1911549
Henry's Law Constant: 7.5 · 7.5×10-4 mol/(m3Pa) at 25℃, Hiatt (2013)
Dielectric constant: 4.36 · 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 · 363-72-4(CAS DataBase Reference)
FDA UNII: 36 LU53XS · IH36LU53XS
NIST Chemistry Reference: Benzene, pentafluoro-(363-72-4)
EPA Substance Registry System: Pentafluorobenzene (363-72-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302
Precautionary statements: 210 · P210-P301+P312+P330
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn,Xi,T
Risk Statements: 11 · 11-22-36/38-36/37/38-41-37/38-39/23/24/25-23/24/25
Safety Statements: 26 · 26-37/39-16-39-45-36/37-7
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
RTECS: 6651600 · DA6651600
Hazard Note: Flammable
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29036990 · 29036990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 4.2% (1 of 24) of reports.

Danger

H225 (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.

Danger

Hazard information

Regulatory InformationPentafluorobenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; Harmful if swallowed; [MSDSonline]

Hazard Classes and Categories · 2 items

Flam. Liq. 2 (91.7%)

Flam. Liq. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: DA6651600
ridadr: UN 1993 3/PG 2
hs_code: 29036990
risk_code: 11-22-36/38-36/37/38-41-37/38-39/23/24/25-23/24/25
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xn,Xi,T
hazard_note: Flammable
safety_code: 26-37/39-16-39-45-36/37-7
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
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)
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 2
Precautionary statements: P210-P301+P312+P330

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,2,3,4,5-pentafluoro-: ACTIVE

Applications · 1 item

UsesPentafluorobenzene 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.