2,4-Difluorophenylacetonitrile
Basic information
- CAS
656-35-9- Standard SMILES
N#CCc1ccc(F)cc1F- InChIKey
AGAOESUOSOGZOD-UHFFFAOYSA-N- Molecular formula
- C8H5F2N
- Average molar mass
- 153.13 g/mol
- Monoisotopic mass
- 153.0390056
Names & identifiers
- Preferred name
- 2,4-Difluorophenylacetonitrile
- IUPAC
- 2-(2,4-difluorophenyl)acetonitrile
- English name
- 2,4-Difluorophenylacetonitrile
- Molecular formula
- C8H5F2N
- Molecular weight
- 153.13
Names & synonyms
2,4-Difluorophenylacetonitrile656-35-9Benzeneacetonitrile, 2,4-difluoro-(2,4-Difluorophenyl)acetonitrileSU758G7CQVEINECS 211-514-12,4-difluorobenzeneacetonitrileDTXSID20215856RefChem:443587DTXCID50138347211-514-12-(2,4-difluorophenyl)acetonitrile
Show more names
2,4-DIFLUOROPHENYLAC2,4-DifluorobenzylCyanide>2,4-DifluorophenylacetonitrileBenzeneacetonitrile,2,4-difluoro-2,4-Difluorophenylacetonitrile98%2,4-Difluorophenylacetonitrile 98%2,4-Difluorophenylacetonitrile, 97%
2,4-Difluorobenzyl Cyanide2,4-DifluorobenzylcyanideMFCD000099712-(2,4-difluorophenyl)ethanenitrileUNII-SU758G7CQVSCHEMBL5481582,4-difluorophenyl acetonitrileSCHEMBL29700948
Database identifiers
- CAS
656-35-9- PubChem CID
- 69565
- DTXSID
DTXSID20215856- UNII
- SU758G7CQV
- EC Number
- 211-514-1
- Nikkaji
- J205.950I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 98 °C · 98°C 10mm
- Density
- 1.249 g/mL · 1.249 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.48(lit.)
- Flash point
- 200 °F · 200 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 1.249 · 1.249
- BRN
- 2614808 · 2614808
- InChI
- 1S/C8H5F2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
- InChIKey
- AGAOESUOSOGZOD-UHFFFAOYSA-N
- SMILES
- Fc1ccc(CC#N)c(F)c1
- CAS DataBase Reference
- 656 · 656-35-9(CAS DataBase Reference)
- FDA UNII
- 758 G7CQV · SU758G7CQV
- Comptox DTXSID
- 20215856 · DTXSID20215856
- UNSPSC Code
- 12352100 · 12352100
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
Warning
H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3276
- hs_code
- 2926909090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- hazard_note
- Toxic
- safety_code
- 26-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
Chemistry & industry
Applications
Uses2,4-Difluorophenylacetonitrile has been used in the preparation of (E,Z)-(4S)-4-tert-butoxycarbonylamino-3-hydroxy-2-(3,5-difluorophenyl)-5-phenyl-2pentenenitrile.
Upstream & downstream products
Downstream products
Related reactions
7 records
Compound notes
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