Basic information
- Standard SMILES
N#Cc1ccc(F)cc1F- InChIKey
LJFDXXUKKMEQKE-UHFFFAOYSA-N- Molecular formula
- C7H3F2N
- Average molar mass
- 139.1 g/mol
- Monoisotopic mass
- 139.02335554
Names & identifiers
- Preferred name
- 2,4-Difluorobenzonitrile
- IUPAC
- 2,4-difluorobenzonitrile
- English name
- 2,4-Difluorobenzonitrile
- Molecular formula
- C7H3F2N
- Molecular weight
- 139.1
Names & synonyms
2,4-Difluorobenzonitrile3939-09-1Benzonitrile, 2,4-difluoro-T4A8BQ9ZWKLJFDXXUKKMEQKE-UHFFFAOYSA-DTXSID70192582EINECS 223-523-8RefChem:82424DTXCID10115073223-523-8InChI=1/C7H3F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3HLJFDXXUKKMEQKE-UHFFFAOYSA-N
Show more names
0/1/392,4-DFBNCASNO: 3939-9-12,4-Difluorobenzonit2-difluorobenzotrile4-Difluorobenzonitrile2，4-difluorobenzotrile2,4-Difuorobenzonitrile2,4-difluorobenzonilyile
103496-86-2MFCD000098262,4-difluoro-benzonitrile2,4-Difluorobenzonitrile, 97%2,4-DifluorobenzenecarbonitrileBenzonitrile,2,4-difluoro-, radical ion(1-) (9CI)2,4-bis(fluoranyl)benzenecarbonitrileSCHEMBL57346
Database identifiers
- CAS
3939-09-1- PubChem CID
- 77545
- DTXSID
DTXSID70192582- UNII
- T4A8BQ9ZWK
- EC Number
- 223-523-8
- Nikkaji
- J208.419H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 47 · 47-49 °C (lit.)
- Boiling point
- 189 °C · 189°C
- Density
- 1.246 · 1.246
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Crystalline
- color
- White to Almost white
- BRN
- 1940316 · 1940316
- InChI
- InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
- InChIKey
- LJFDXXUKKMEQKE-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(F)C=C1F
- CAS DataBase Reference
- 3939 · 3939-09-1(CAS DataBase Reference)
- FDA UNII
- 4 A8BQ9ZWK · T4A8BQ9ZWK
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39-36/37/39-36/37
- RIDADR
- 3439 · UN3439
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98%): 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzonitrile, 2,4-difluoro-
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 26-37/39-36/37/39-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2,4-Difluorobenzonitrile has been used in the synthesis of:2-methylsulfonyl-4-fluorobenzylaminefluoro-3-amino-1,2-benzisoxazoles
General Description2,4-Difluorobenzonitrile undergoes polycondensation with Bisphenol A and matrix-assisted laser desorption/time-of-flight mass spectra revealed a quantitative formation of cyclic oligoethers and polyethers.
Upstream & downstream products
Upstream raw materials
Downstream products
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