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Cas Database |
| Name |
Bromopentafluorobenzene |
EINECS | 206-449-0 |
| CAS No. | 344-04-7 | Density | 1.949 g/cm3 |
| PSA | 0.00000 | LogP | 3.14460 |
| Solubility | Insoluble in water. | Melting Point |
-31 °C(lit.) |
| Formula | C6BrF5 | Boiling Point | 136.4 °C at 760 mmHg |
| Molecular Weight | 246.962 | Flash Point | 87.8 °C |
| Transport Information | N/A | Appearance | Clear colorless to very faintly colored liquid |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Benzene,bromopentafluoro- (6CI,8CI,9CI);NSC 21630;Pentafluorobromobenzene;Pentafluorophenylbromide; |
Article Data | 63 |
Bromopentafluorobenzene Synthetic route
- 344-04-7
bromopentafluorobenzene
| Conditions | Yield |
|---|---|
| With bromine In diethylene glycol dimethyl ether at 10℃; for 0.0833333h; | 100% |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; boron trifluoride at 20℃; for 1h; | 96% |
| With tris(pentafluorophenyl)borate; bromine; chlorine In chloroform at 30 - 35℃; for 2h; Reagent/catalyst; Solvent; Temperature; Large scale; | 93% |
| With aluminum (III) chloride; bromine at 45℃; for 18h; | 90.5% |
| Conditions | Yield |
|---|---|
| With bromine; cesium fluoride In acetonitrile at 20℃; for 3h; | 93% |
- 769-40-4
2,3,5,6-tetrafluorothiophenol
A
- 1559-88-2
1-bromo-2,3,5,6-tetrafluorobenzene
B
- 344-04-7
bromopentafluorobenzene
| Conditions | Yield |
|---|---|
| With bromine at 500 - 510℃; | A 87% B n/a |
| Conditions | Yield |
|---|---|
| Stage #1: Hexafluorobenzene With iron(III)-acetylacetonate; ethylmagnesium bromide In tetrahydrofuran at -30℃; for 1.5h; Stage #2: With bromine In tetrahydrofuran at -30 - 20℃; | 83% |
| Conditions | Yield |
|---|---|
| In diethyl ether reaction at 20°C, 1 hour;; | 69% |
| In diethyl ether reaction at 20°C, 1 hour;; | 69% |
| Conditions | Yield |
|---|---|
| With bromine at 500℃; | 68% |
| Conditions | Yield |
|---|---|
| at 100°C in HBr; | 63% |
| at 100°C in HBr; | 63% |
- 363-72-4
Pentafluorobenzene
A
- 344-04-7
bromopentafluorobenzene
B
- 60890-52-0
3-H-pentafluoro-2,5-cyclohexadien-1-one
C
- 773-53-5
1,2,3,3,4,6,6-heptafluorocyclohexa-1,4-diene
| Conditions | Yield |
|---|---|
| With bromine trifluoride; antimony pentafluoride In fluorosulfonylchloride at -90 - -80℃; for 0.5h; | A 57% B 13% C 9% |
- 363-72-4
Pentafluorobenzene
A
- 344-04-7
bromopentafluorobenzene
C
- 70557-89-0
1-bromoheptafluoro-1,4-cyclohexadiene
| Conditions | Yield |
|---|---|
| With bromine trifluoride; boron trifluoride In fluorosulfonylchloride at -90 - -80℃; for 0.333333h; Title compound not separated from byproducts; | A 47% B 10 % Chromat. C 10 % Chromat. |
| With bromine trifluoride; boron trifluoride In fluorosulfonylchloride at -90 - -80℃; for 0.333333h; | A 47 % Chromat. B 10% C 10 % Chromat. |
Bromopentafluorobenzene Chemical Properties
Product Name: Bromopentafluorobenzene (CAS NO.344-04-7)
Molecular Formula: C6BrF5
Molecular Weight: 246.96g/mol
Mol File: 344-04-7.mol
EINECS: 206-449-0
Appearance: Clear colorless to very faintly colored liquid
Melting Point: -31 °C(lit.)
Boiling point: 136.4 °C at 760 mmHg
Flash Point: 87.8 °C
Density: 1.949 g/cm3
Refractive index: n20/D 1.449(lit.)
Index of Refraction: 1.448
Molar Refractivity: 33.91 cm3
Molar Volume: 126.6 cm3
Surface Tension: 28.7 dyne/cm
Enthalpy of Vaporization: 35.83 kJ/mol
Vapour Pressure: 9.17 mmHg at 25°C
XLogP3-AA: 3.1
H-Bond Donor: 0
H-Bond Acceptor: 5
Structure Descriptors of Bromopentafluorobenzene (CAS NO.344-04-7):
IUPAC Name: 1-bromo-2,3,4,5,6-pentafluorobenzene
Canonical SMILES: C1(=C(C(=C(C(=C1F)F)Br)F)F)F
InChI: InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey: XEKTVXADUPBFOA-UHFFFAOYSA-N
Product Categories: Pharmaceutical Intermediates; Fluoro-Aromatics; Aryl; C6; Halogenated Hydrocarbons
Bromopentafluorobenzene Safety Profile
Safety Information of Bromopentafluorobenzene (CAS NO.344-04-7):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
RTECS: CY9040552
Hazard Note: Irritant
TSCA: T
HazardClass: IRRITANT
HS Code: 29036990
Bromopentafluorobenzene Specification
Bromopentafluorobenzene , its CAS NO. is 344-04-7, the synonyms are Pentafluorophenyl bromide ; Benzene, 1-bromo-2,3,4,5,6-pentafluoro- ; Benzene, bromopentafluoro- .
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