3D Mol Similar

3,4-Difluorobenzonitrile

: Iupac Name：3,4-difluorobenzonitrile; CAS No.: 64248-62-0; Molecular Weight：139.102226; Modify Date.: 2022-11-25 02:24; Introduction:
3,4-Difluorobenzonitrile, with the chemical formula C7H3F2N and CAS registry number 64248-62-0, is a compound known for its applications in various chemical processes. This colorless solid, also referred to as 3,4-DFBN, is characterized by its fluorine and nitrile functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. 3,4-Difluorobenzonitrile exhibits good thermal stability and is compatible with a wide range of reaction conditions. It can be used as a starting material for the preparation of fluorinated aromatic compounds, which find applications in the fields of materials science and medicinal chemistry. Overall, 3,4-Difluorobenzonitrile is a valuable compound in the chemical industry, offering opportunities for the development of new and innovative molecules.
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1. Names and Identifiers

: 1.1 Name; 3,4-Difluorobenzonitrile; 1.2 Synonyms; 3,4-Difluorobenzonit 3,4-difluoro-benzonitrile 3,4-difluorobenzylnitrile 3,4-difluorophenyl-carbonitrile 3,4-fluorobenzonitrile 4-CYANO-1,2-DIFLUOROBENZENE 4-fluoro-3-fluorobenzonitrile Benzonitrile, 3,4-difluoro- Benzonitrile, 3,4-difluoro- (9CI) Benzonitrile,3,4-difluoro EINECS 264-751-8 LABOTEST-BB LT00847816 MFCD00011666 NCR CF DF; View all

1.3 CAS No.: 64248-62-0

1.4 CID: 587203

1.5 EINECS(EC#): 264-751-8

1.6 Molecular Formula: C7H3F2N (isomer)

1.7 Inchi: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H

1.8 InChIkey: BTBFCBQZFMQBNT-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C=C1C#N)F)F

1.10 Isomers Smiles: C1=CC(=C(C=C1C#N)F)F

2. Properties

2.1 Density: 1.26

2.1 Melting point: 48-53℃

2.1 Boiling point: 180℃

2.1 Refractive index: 1.486

2.1 Flash Point: 69℃

2.1 Precise Quality: 139.02300

2.1 PSA: 23.79000

2.1 logP: 1.83648

2.1 Appearance: white to light yellow crystal powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powder 3,4-DifluorobenzonitrileSupplier

2.4 Water Solubility: Slightly soluble

2.5 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.6 StorageTemp: Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn

3.1 Signal Word: Warning

3.1 Risk Statements: R20/21/22;R36/37/38

3.1 Safety Statements: S26;S36/37/39

3.1 Packing Group: III

3.1 Hazard Class: 6.1

3.1 Hazard Declaration: H302 + H312 + H332-H315-H319-H335

3.1 RIDADR: UN 1325

3.1 Caution Statement: P261-P280-P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

6. Synthesis Route

64248-62-0Total: 17 Synthesis Route

455-86-7 253 Suppliers

64248-62-0 265 Suppliers

Literatures:
Pews, R. G.; Gall, J. A.; Little, J. C. Journal of Fluorine Chemistry, 1990 , vol. 50, # 3 p. 365 - 370
Yield: ~96%

939-80-0 89 Suppliers

64248-62-0 265 Suppliers

Literatures:
Yazawa, Naoto; Suzuki, Hiroshi; Yoshida, Yasuo; Furusawa, Osamu; Kimura, Yoshikazu Chemistry Letters, 1989 , p. 2213 - 2216
Yield: ~63%

328-84-7 229 Suppliers

64248-62-0 265 Suppliers

Literatures:
Journal of Fluorine Chemistry, , vol. 50, # 3 p. 365 - 370
Yield: null

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7. Precursor and Product

precursor:

127986-80-5

62574-66-7

32137-19-2

6574-99-8

127269-25-4

455-86-7

328-84-7

939-80-0

3024-72-4

2670-38-4

117482-84-5

2494-79-3

1194-02-1

85118-04-3

5216-25-1

View all

product :

917226-74-5

38642-74-9

122008-78-0

500024-74-8

870837-21-1

182181-38-0

929884-77-5

185946-05-8

185946-04-7

331-62-4

72235-53-1

870837-18-6

676494-56-7

676494-55-6

View all

8. Other Information

8.0 BRN: 2082224

8.1 Chemical Properties: white to light yellow crystal powder

8.2 Uses: 3,4-Difluorobenzonitrile has been used in the preparation of:
fluorophenoxy herbicides
fluorine substituted benzyl amides

9. Computational chemical data

Molecular Weight: 139.102226g/mol
Molecular Formula: C₇H₃F₂N
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 139.02335542
Monoisotopic Mass: 139.02335542
Complexity: 160
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 23.8
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBiAYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAAAAAADACBGAgwAIAAAACQBiBCAAAiAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

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