Fluoro(2H5)benzene
Basic information
- CAS
1423-10-5- Standard SMILES
[2H]c1c([2H])c([2H])c(F)c([2H])c1[2H]- InChIKey
PYLWMHQQBFSUBP-RALIUCGRSA-N- Molecular formula
- C6H5F
- Average molar mass
- 101.13 g/mol
- Monoisotopic mass
- 101.06891205
Names & identifiers
- Preferred name
- Fluoro(2H5)benzene
- IUPAC
- 1,2,3,4,5-pentadeuterio-6-fluorobenzene
- English name
- FLUOROBENZENE-D5
- Molecular formula
- C6D5F
- Molecular weight
- 101.13
Names & synonyms
Fluorobenzene-d51423-10-5Fluoro(2H5)benzeneEINECS 215-831-6DTXSID30162009RefChem:599408DTXCID1084500215-831-61,2,3,4,5-pentadeuterio-6-fluorobenzeneMFCD000002811,2,3,4,5-pentadeuterio-6-fluoro-benzeneC6H5F
Show more names
D5-FluorobenzeneBenzene-d5, fluoro-(2H5)Phenyl fluoride(ISOTOPIC ENRICHMENT )Fluorobenzene (D?, 98%)Fluorobenzene-d598+atom%d
Fluorobenzene-dFluorobenzene-d?Fluorobenzene-d41-fluoro(H)benzeneBenzene-1,2,3,4,5-d5, 6-fluoro-1-fluoro((2)H)benzeneFluorobenzene (D5, 98%)1-Fluoro(~2~H_5_)benzene
Database identifiers
- CAS
1423-10-5- PubChem CID
- 80279
- DTXSID
DTXSID30162009- EC Number
- 215-831-6
- Nikkaji
- J298.609D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 46.1
Physicochemical properties
- Boiling point
- 84.4 °C · 84.4 °C (lit.)
- Density
- 1.078 g/mL · 1.078 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.4651(lit.)
- Flash point
- 9 °F · 9 °F
- solubility
- Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly)
- form
- Oil
- color
- Colourless
- Stability
- Volatile
- InChI
- 1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
- InChIKey
- PYLWMHQQBFSUBP-RALIUCGRSA-N
- SMILES
- [2H]c1c([2H])c([2H])c(F)c([2H])c1[2H]
- UNSPSC Code
- 12142201 · 12142201
- NACRES
- 21 · NA.21
- CAS Number Unlabeled
- 462 · 462-06-6
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
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, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzene-d5, fluoro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- wgk
- 2
- rtecs
- DA0800000
- ridadr
- UN 2387 3/PG 2
- hs_code
- 2845901000
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 16-26-36
- Storage Class
- 3 - Flammable liquids
- target organs
- Respiratory system
- Hazard statements
- H225-H315-H319-H335
Chemistry & industry
Applications
UsesFluorobenzene-d4 is the isotope labelled analog of Fluorobenzene, which is an aryl fluorinated building block used in various chemical synthesis. Fluorobenzene is a useful solvent for highly reactive species.
General DescriptionFluorobenzene-d5 is a deuterated derivative of fluorobenzene having an isotopic purity of 98atom%D. It is an asymmetric top molecule. The angular position correlation time, angular momentum correlation time (in the dense fluid region), NMR spin-lattice relaxation times (of deuterium and fluorine atoms) and resonance-enhanced multiphoton ionization spectrum of fluorobenzene-d5 have been evaluated.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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