9-Fluorenone-4-carboxylic acid structure

3D Mol Similar

9-Fluorenone-4-carboxylic acid

Iupac Name：9-oxofluorene-4-carboxylic acid

CAS No.: 6223-83-2

Molecular Weight：224.21

Modify Date.: 2022-11-29 02:27

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1. Names and Identifiers

1.1 Name: 9-Fluorenone-4-carboxylic acid
1.2 Synonyms: 4-Carboxy-9-fluorenone 9-Fluorenone-4-carbo 9-FLUORENONE-4-CARBOXYLIC ACID 9H-Fluorene-4-carboxylic acid, 9-oxo- 9-OXO-4-FLUORENECARBOXYLIC ACID 9-OXO-9H-FLUORENE-4-CARBOXYLIC ACID 9-Oxofluorene-4-carboxylic acid 9-Oxofluorene-4-carboxylic acid,9-Fluorenone-4-carboxylic acid Einecs 228-311-9 Fluorene-4-carboxylic acid, 9-oxo- Fluorenone-4-carboxylic acid Fluorenone-5-carboxylic acid NSC 27908 RARECHEM AL BO 1176

1.3 CAS No.: 6223-83-2

1.4 CID: 80361

1.5 EINECS(EC#): 228-311-9

1.6 Molecular Formula: C14H8O3 (isomer)

1.7 Inchi: InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)

1.8 InChkey: AFQYQSWTVCNJQT-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3C(=O)O

1.10 Isomers Smiles: C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3C(=O)O

2. Properties

2.1 Density: 1.424

2.1 Melting point: 225-227℃

2.1 Boiling point: 476.5 °C at 760 mmHg

2.1 Refractive index: 1.701

2.1 Flash Point: 256.1 °C

2.1 Precise Quality: 224.04700

2.1 PSA: 54.37000

2.1 logP: 2.59620

2.1 Appearance: Light yellow green powder

2.2 Storage: Ambient temperatures.

2.3 pKa: 3.46±0.20(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S22;S24/25

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Safety: Safety Information of 9-Oxofluorene-4-carboxylic acid (CAS NO.6223-83-2):
Hazard Codes: Xi
Risk Statements: 36/37/38
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 22-24/25
22: Do not breathe dust
24: Avoid contact with skin
WGK Germany: 3
HazardClass: IRRITANT

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

6223-83-2Total: 5 Synthesis Route

5807-64-7 4 Suppliers

4269-19-6 3 Suppliers

6223-83-2 44 Suppliers

Literatures:
Underwood; Kochmann Journal of the American Chemical Society, 1924 , vol. 46, p. 2073
Yield: null

6926-84-7

4269-19-6 3 Suppliers

6223-83-2 44 Suppliers

Literatures:
Underwood; Kochmann Journal of the American Chemical Society, 1924 , vol. 46, p. 2073
Yield: null

6747-35-9

6223-83-2 44 Suppliers

42135-38-6 1 Suppliers

Literatures:
Underwood; Kochmann Journal of the American Chemical Society, 1924 , vol. 46, p. 2073
Yield: null

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6. Computational chemical data

Molecular Weight: 224.21g/mol
Molecular Formula: C₁₄H₈O₃
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 224.047344113
Monoisotopic Mass: 224.047344113
Complexity: 349
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 54.4
Heavy Atom Count: 17
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: AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAACAAADASAmAAwCIAAAgCIAqDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIzvCugAACAAAQAAAAAAQAACAAAQAACAAAAA==

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