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Cyclobutanecarboxylic acid, 1-(2,4-difluorophenyl)-3-oxo- structure
Cyclobutanecarboxylic acid, 1-(2,4-difluorophenyl)-3-oxo- structure

Cyclobutanecarboxylic acid, 1-(2,4-difluorophenyl)-3-oxo-

Iupac Name:7-hydroxy-5,6-dimethoxychromen-2-one
CAS No.: 43053-62-9
Molecular Weight:222.1941
Modify Date.: 2021-08-10 18:24
1. Names and Identifiers
1.1 Name
Cyclobutanecarboxylic acid, 1-(2,4-difluorophenyl)-3-oxo-
1.2 Synonyms

1-(2,4-Difluorophenyl)-3-oxocyclobutane-1-carboxylic acid

1.3 CAS No.
43053-62-9
1.4 CID
5316862
1.5 Molecular Formula
C8H16N4O (isomer)
1.6 Inchi
InChI=1S/C11H10O5/c1-14-10-6-3-4-9(13)16-8(6)5-7(12)11(10)15-2/h3-5,12H,1-2H3
1.7 InChkey
DVBPETFXQYSHLJ-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C(=CC2=C1C=CC(=O)O2)O)OC
1.9 Isomers Smiles
COC1=C(C(=CC2=C1C=CC(=O)O2)O)OC
2. Properties
3.1 Melting point
147-148.5℃ (water , methanol )
3.1 Refractive index
1.587
3.1 PSA
68.90000
3.1 logP
1.51580
3. Safety and Handling
4.1 Risk Statements
22-36
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye 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.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 222.1941g/mol
  • Molecular Formula: C8H16N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.5
  • Exact Mass: 222.05282342
  • Monoisotopic Mass: 222.05282342
  • Complexity: 301
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 65
  • Heavy Atom Count: 16
  • 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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