5-fluoro-1-oxo-2,3-dihydro-1H-indene-4-carbonitrile structure

3D Mol Similar

5-fluoro-1-oxo-2,3-dihydro-1H-indene-4-carbonitrile

Iupac Name：3-chloro-4-fluoroaniline

CAS No.: 367-21-5

Molecular Weight：145.562003

Modify Date.: 2022-03-23 09:47

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1. Names and Identifiers

1.1 Name: 5-fluoro-1-oxo-2,3-dihydro-1H-indene-4-carbonitrile
1.2 Synonyms: 5-fluoro-1-oxo-2,3-dihydro-1h-indene-4-carbonitrile AKOS006324273 ZINC104510235

1.3 CAS No.: 367-21-5

1.4 CID: 9708

1.5 Molecular Formula: C₁₆H₂₂ClNO₂ (isomer)

1.6 Inchi: InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2

1.7 InChkey: YSEMCVGMNUUNRK-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C=C1N)Cl)F

1.9 Isomers Smiles: C1=CC(=C(C=C1N)Cl)F

2. Properties

3.1 Melting point: 42-47℃

3.1 Refractive index: 1,54-1,542

3.1 Vapour pressure: 0.01 hPa (20 °C)

3.1 Precise Quality: 145.00900

3.1 PSA: 26.02000

3.1 logP: 2.64250

3. Safety and Handling

4.1 Symbol: GHS06, GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R23/24/25;R33

4.1 Safety Statements: S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H301 + H311 + H331-H373

4.1 RIDADR: UN 2811

4.1 Caution Statement: P261-P280-P301 + P310-P311

4.1 WGK Germany: 2

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H311 Toxic in contact with skin H331 Toxic if inhaled H373 May cause damage to organs through prolonged or repeated exposure
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. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P311 Call a POISON CENTER/doctor/\u2026 P314 Get medical advice/attention if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight: 145.562003g/mol
Molecular Formula: C_₁₆H_₂₂ClNO_₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 145.0094550
Monoisotopic Mass: 145.0094550
Complexity: 99.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26
Heavy Atom Count: 9
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: AAADcYBiAQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQIQAAAACAqBECgwwIBAAACAACRCQACCAAAgBwAIiAAAZogIICKBk5GAIABgkAAIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

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