9-Oxofluorene-4-carboxylic acid

HCID 80361

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Basic information

CAS: 6223-83-2
Standard SMILES: O=C(O)c1cccc2c1-c1ccccc1C2=O
InChIKey: AFQYQSWTVCNJQT-UHFFFAOYSA-N
Molecular formula: C14H8O3
Average molar mass: 224.21 g/mol
Monoisotopic mass: 224.04734412

Names & identifiers

Preferred name: 9-Oxofluorene-4-carboxylic acid
IUPAC: 9-oxofluorene-4-carboxylic acid
English name: 9-Fluorenone-4-carboxylic acid
Molecular formula: C14H8O3
Molecular weight: 224.21

Names & synonyms

9-Oxo-9H-fluorene-4-carboxylic acid6223-83-29-Fluorenone-4-carboxylic acid9-Oxofluorene-4-carboxylic acid4-carboxy-9-fluorenoneEINECS 228-311-98J569W5Y6GFLUORENONE-5-CARBOXYLIC ACIDNSC-27908fluorenone-4-carboxylic acidFLUORENE-4-CARBOXYLIC ACID, 9-OXO-DTXSID10211281

Show more names

RARECHEM AL BO 11769-Fluorenone-4-carbo9-Oxofluoren-4-carbonsure9-oxo-4-fluorenecarboxylate9-Fluorenone-4-carboxylicaci9-OXO-4-FLUORENECARBOXYLIC ACID

NSC 27908RefChem:108163DTXCID10133772228-311-9AFQYQSWTVCNJQT-UHFFFAOYSA-NMFCD000011459H-Fluorene-4-carboxylic acid, 9-oxo-AKOS001581033

Database identifiers

CAS: 6223-83-2
PubChem CID: 80361
DTXSID: DTXSID10211281
UNII: 8J569W5Y6G
EC Number: 228-311-9
Nikkaji: J211.464J

Properties

Computed structural properties

XLogP: 2.6
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: 225 · 225-227 °C(lit.)
Boiling point: 476.5 · 476.5±24.0 °C(Predicted)
Density: 1.424 · 1.424±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.46 · 3.46±0.20(Predicted)
color: Light orange to Yellow to Green
BRN: 2694801 · 2694801
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)
InChIKey: AFQYQSWTVCNJQT-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C2=C1C=CC=C2C(O)=O
CAS DataBase Reference: 6223 · 6223-83-2(CAS DataBase Reference)
FDA UNII: 8 J569W5Y6G · 8J569W5Y6G
NIST Chemistry Reference: 9 · 9-Fluorenone-4-carboxylic acid(6223-83-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2918.3 · 2918.30.3000
HazardClass: IRRITANT
Storage Class: 11 · 11 - 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)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.