Fluorenone-2-carboxylic acid

HCID 69913

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Basic information

CAS: 784-50-9
Standard SMILES: O=C(O)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: BJCTXUUKONLPPK-UHFFFAOYSA-N
Molecular formula: C14H8O3
Average molar mass: 224.21 g/mol
Monoisotopic mass: 224.04734412

Names & identifiers

Preferred name: Fluorenone-2-carboxylic acid
IUPAC: 9-oxofluorene-2-carboxylic acid
English name: 9-Fluorenone-2-carboxylic acid
Molecular formula: C14H8O3
Molecular weight: 224.21

Names & synonyms

784-50-9Fluorenone-2-carboxylic acid9-Oxofluoren-2-carboxylic acidDTXSID50229062RefChem:1085430DTXCID70151553212-317-39-Fluorenone-2-carboxylic acid9-Oxo-9H-fluorene-2-carboxylic acid9-oxofluorene-2-carboxylic acid9-Fluorenone-2-carboxylicacidMFCD00001156

Show more names

2-Carboxyfluoren-9-oneLABOTEST-BB LT001539349-oxo-2-fluorenecarboxylateFluorenone-2-carboxylicacid9-Oxo-2-fluorenecarboxyic Acid

9H-Fluorene-2-carboxylic acid, 9-oxo-9-oxo-fluorene-2-carboxylic acidNSC81258NSC 81258NSC-81258NSC113321CCG-314871NSC 113321

Database identifiers

CAS: 784-50-9
PubChem CID: 69913
DTXSID: DTXSID50229062
EC Number: 212-317-3
Nikkaji: J104J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 349

Physicochemical properties

Melting point: 300 °C · >300 °C (lit.)
Boiling point: 325.61 °C · 325.61°C (rough estimate)
Density: 1.2337 · 1.2337 (rough estimate)
refractive index: 1.54 · 1.5400 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: Fine Powder
pka: 3.85 · 3.85±0.20(Predicted)
color: Yellow
InChI: 1S/C14H8O3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H,(H,16,17)
InChIKey: BJCTXUUKONLPPK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2-c3ccccc3C(=O)c2c1
CAS DataBase Reference: 784 · 784-50-9(CAS DataBase Reference)
NIST Chemistry Reference: 9 · 9-Fluorenone-2-carboxylic acid(784-50-9)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29183000 · 29183000
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.