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:
Because polymer cement mortar is the same as ordinary cement mortar, it is easy to construct, suitable for wet surface bonding, and has a wide range of applicability. It can be used for industrial and civil constructions such as hydraulic engineering, port engineering, highway, bridge, metallurgy and chemical industry (urea chlorine gangue) Repair new chemical materials such as anti-seepage, anti-corrosion, and anti-freezing of steel structure concrete; intermediates of pharmaceuticals, pesticides and liquid crystal materials
View more+

Request For Quotation

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

View all

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

455-86-7 251 Suppliers

64248-62-0 263 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

64248-62-0 263 Suppliers

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

328-84-7 227 Suppliers

64248-62-0 263 Suppliers

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

View all

7. Precursor and Product

precursor:

127986-80-5

62574-66-7

32137-19-2

6574-99-8

127269-25-4

328-84-7

455-86-7

939-80-0

3024-72-4

2670-38-4

117482-84-5

2494-79-3

85118-04-3

1194-02-1

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. Recommended Suppliers

Global257SuppliersView all >>

Shanghai Xinlijie New Materials Co.,Ltd. Diamond member

1YR

Products:Pharmaceutical Intermediate , Apis , Food Additives , Herbal Extracts , Fine Chemicals , ...
Tel:00-86-13023277276
Email:hanna@xljxcl.com

Organic Intermediate CAS 64248-62-0 3, 4-Difluorobenzonitrile C7h3f2n in Stock