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3(2H)-Benzofuranone, 2-[(4-fluorophenyl)methylene]-5-methyl-, (E)- structure
3(2H)-Benzofuranone, 2-[(4-fluorophenyl)methylene]-5-methyl-, (E)- structure

3(2H)-Benzofuranone, 2-[(4-fluorophenyl)methylene]-5-methyl-, (E)-

Iupac Name:4-aminobenzonitrile
CAS No.:873-74-5
Molecular Weight:118.139
1. Names and Identifiers
1.1 Name
3(2H)-Benzofuranone, 2-[(4-fluorophenyl)methylene]-5-methyl-, (E)-
1.2 Synonyms

2-[(4-Fluorophenyl)methylidene]-5-methyl-1-benzofuran-3(2H)-one 3(2H)-Benzofuranone, 2-[(4-fluorophenyl)methylene]-5-methyl-, (E)- 61976-55-4 CTK2C9486 DTXSID80812784

1.3 CAS No.
873-74-5
1.4 CID
13396
1.5 Molecular Formula
C16H12O2SE (isomer)
1.6 Inchi
InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
1.7 InChkey
YBAZINRZQSAIAY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C#N)N
1.9 Isomers Smiles
C1=CC(=CC=C1C#N)N
2. 3D Conformer
3. Properties
3.1 Melting Point
83-87℃
3.2 Refractive Index
1.59
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
26-36
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H311 Toxic in contact with skin

H319 Causes serious eye irritation

H331 Toxic if inhaled

H412 Harmful to aquatic life with long lasting effects

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.

P273 Avoid release to the environment.

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).

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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.

P311 Call a POISON CENTER/doctor/\u2026

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

6. Computational chemical data
  • Molecular Weight:118.139g/mol
  • Molecular Formula:C16H12O2SE
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:118.053098200
  • Monoisotopic Mass:118.053098200
  • Complexity:125
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:49.8
  • 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
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