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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