Basic information
- CAS
1897-52-5- Standard SMILES
N#Cc1c(F)cccc1F- InChIKey
BNBRIFIJRKJGEI-UHFFFAOYSA-N- Molecular formula
- C7H3F2N
- Average molar mass
- 139.1 g/mol
- Monoisotopic mass
- 139.02335554
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2,6-Difluorobenzonitrile
- IUPAC
- 2,6-difluorobenzonitrile
- English name
- 2,6-Difluorobenzonitrile
- Molecular formula
- C7H3F2N
- Molecular weight
- 139.1
Names & synonyms
2,6-Difluorobenzonitrile1897-52-5DTXSID50446091J58Z42A2EDTXCID3024609RefChem:445562217-589-7Benzonitrile, 2,6-difluoro-2,6-Difluoro-benzonitrileMFCD000017782,6-difluorobenzenecarbonitrile2,6-Difluro benzonitrile
Show more names
DifluorobenzonitrileAURORA KA-10712.6- difluoronitrile2,6-DIFLUOROBENZONIT6-Difluorobenzonitrile2,6-fluorobenzonitrile2,6-Difluorbenzonitril2,6-Difluorobenzonitrle2,6-DIFLUOROBENZNITRILE
UNII-1J58Z42A2EEINECS 217-589-72,6 difluorobenzonitrile2,6-DifluerobenzonitrileEC 217-589-7SCHEMBL186269SCHEMBL1181748CHEMBL3185302
Database identifiers
- CAS
1897-52-5- PubChem CID
- 74695
- DTXSID
DTXSID5044609- ChEMBL
CHEMBL3185302- UNII
- 1J58Z42A2E
- EC Number
- 217-589-7
- Nikkaji
- J60.952H
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 150
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesSchoenflies notation
Physical DescriptionLow melting solid; Melting point = 30-32 deg C; [MSDSonline] Colorless crystals; [Ullmann]
Physicochemical properties
- Melting point
- 25 · 25-28 °C (lit.)
- Boiling point
- 197 · 197-198 °C
- Density
- 1.246 g/mL · 1.246 g/mL at 25 °C (lit.)
- vapor pressure
- 18 Pa · 18Pa at 20℃
- refractive index
- 20 · n20/D 1.4875(lit.)
- Flash point
- 176 °F · 176 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White
- Odor
- Almond-like odor
- Water Solubility
- 1.87 g/L · 1.87g/L at 19.85℃
- BRN
- 2045292 · 2045292
- InChI
- 1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
- InChIKey
- BNBRIFIJRKJGEI-UHFFFAOYSA-N
- SMILES
- Fc1cccc(F)c1C#N
- LogP
- 1.9 · 1.9
- CAS DataBase Reference
- 1897 · 1897-52-5(CAS DataBase Reference)
- FDA UNII
- 1 J58Z42A2E · 1J58Z42A2E
- NIST Chemistry Reference
- 2 · Benzonitrile, 2,6-difluoro-(1897-52-5)
- EPA Substance Registry System
- 2 · Benzonitrile, 2,6-difluoro- (1897-52-5)
- 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 · 26-36-36/37/39
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- 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
- REACH Registrations
- Inactive
- Limited Quantities
- 5 kg · 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
This chemical does not meet GHS hazard criteria for 0.8% (1 of 119) of reports.
Warning
H302 (97.5%): 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 119 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 03-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12707
Hazards SummaryAn irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3439
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Inactive
- 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
Uses & manufacturing
UsesUsed as an intermediate in the production of insecticides; [Ullmann]
General Manufacturing InformationBenzonitrile, 2,6-difluoro-: ACTIVE
Applications
Uses2,6-Difluorobenzonitrile was used in the synthesis of:poly(cyanoaryl ethers) via silyl-method2-dimethylamino-6-fluorobenzamidephenolphthalein-modified polyarylene ether nitrile copolymers
Uses2,6-Difluorobenzonitrile is a halogenated benzonitrile with fungacidal activity. 2,6-Difluorobenzonitrile is the difluoro analogue of the herbicide Dichlobenil.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
195 records
Compound notes
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