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7-Fluoro-1-indanone structure
7-Fluoro-1-indanone structure

7-Fluoro-1-indanone

Iupac Name:7-fluoro-2,3-dihydroinden-1-one
CAS No.: 651735-59-0
Molecular Weight:150.152
Modify Date.: 2022-11-25 15:02
1. Names and Identifiers
1.1 Name
7-Fluoro-1-indanone
1.2 Synonyms

1H-Inden-1-one, 7-fluoro-2,3-dihydro- 1H-Inden-1-one,7-fluoro-2,3-dihydro 1H-Inden-1-one,7-fluoro-2,3-dihydro-(9CI) 2,3-Dihydro-7-fluoro-1H-inden-1-one, 2,3-Dihydro-7-fluoro-1-oxo-1H-indene 7-Fluorindan-1-on 7-fluoro-2,3-dihydro-1H-inden-1-one 7-fluoro-2,3-dihydroinden-1-one 7-fluoro-indan-1-one 7-fluoroindan-1-one

1.3 CAS No.
651735-59-0
1.4 CID
2782767
1.5 Molecular Formula
C9H7FO (isomer)
1.6 Inchi
InChI=1S/C9H7FO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
1.7 InChkey
ASSCRDJQEHFKSX-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)C2=C1C=CC=C2F
1.9 Isomers Smiles
C1CC(=O)C2=C1C=CC=C2F
2. Properties
3.1 Density
1.259
3.1 Boiling point
245.1oC at 760 mmHg
3.1 Refractive index
1.559
3.1 Flash Point
245.1oC at 760 mmHg
3.1 Precise Quality
150.04800
3.1 PSA
17.07000
3.1 logP
1.95460
3.1 Appearance
light-yellow powder
3.2 Color/Form
White to Yellow Solid
3. Safety and Handling
4.1 Specification

The 1H-Inden-1-one,7-fluoro-2,3-dihydro-, with the cas registry number 651735-59-0, has the IUPAC name of 7-fluoro-2,3-dihydroinden-1-one. And its product categories are including halide; cyclopentane.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 25.39; (6)ACD/BCF (pH 7.4): 25.39; (7)ACD/KOC (pH 5.5): 352.43; (8)ACD/KOC (pH 7.4): 352.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 38.55 cm3; (15)Molar Volume: 119.2 cm3; (16)Polarizability: 15.28 ×10-24 cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.259 g/cm3; (19)Flash Point: 86.8 °C; (20)Enthalpy of Vaporization: 48.22 kJ/mol; (21)Boiling Point: 245.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0292 mmHg at 25°C; (23)Exact Mass: 150.048093; (24)MonoIsotopic Mass: 150.048093; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 11; (27)Formal Charge: 0; (28)Complexity: 178.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CC(=O)C2=C1C=CC=C2F
(2)InChI: InChI=1S/C9H7FO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
(3)InChIKey: ASSCRDJQEHFKSX-UHFFFAOYSA-N 

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

8. Computational chemical data
  • Molecular Weight: 150.152g/mol
  • Molecular Formula: C9H7FO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.8
  • Exact Mass: 150.048093005
  • Monoisotopic Mass: 150.048093005
  • Complexity: 178
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 11
  • 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: AAADcYBwIQAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGwAAAAAADASAmAgwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiQcIiICOgAAAAAAQAAAAAAAAACAAAAAACAAAAA==
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10. Realated Product Infomation