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

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
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

5. Computational chemical data
  • Molecular Weight: 145.562003g/mol
  • Molecular Formula: C16H22ClNO2
  • 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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