2-Acetylfluorene

HCID 69908CAS 781-73-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: IBASEVZORZFIIH-UHFFFAOYSA-N
Molecular formula: C15H12O
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.088815

Names & identifiers

Preferred name: 2-Acetylfluorene
IUPAC: 1-(9H-fluoren-2-yl)ethanone
English name: 2-Acetylfluorene
Molecular formula: C15H12O
Molecular weight: 208.26

Names & synonyms

2-Acetylfluorene781-73-71-(9H-Fluoren-2-yl)ethanone2-Acetofluorene2-Fluorenyl methyl ketoneFluoren-2-yl methyl ketoneKetone, fluoren-2-yl methyl2-Acetyl-9H-fluoreneEINECS 212-310-5DTXSID6049357Ethanone, 1-(9H-fluoren-2-yl)NSC 12351

Show more names

2-Acetyl fluolene2-Acetylfluorene97%2-Acetylfluorene 97%2-Acetylfluorene,98%2-Acetylfluorene >2-fluorenylmethylketoneketone,fluoren-2-ylmethyl

BRN 1871711NSC-12351UNII-265603H216265603H216DTXCID30293164-07-00-01677 (Beilstein Handbook Reference)RefChem:85000IBASEVZORZFIIH-UHFFFAOYSA-N

Database identifiers

CAS: 781-73-7
PubChem CID: 69908
DTXSID: DTXSID6049357
ChEMBL: CHEMBL3188728
UNII: 265603H216
EC Number: 212-310-5
Nikkaji: J71.222A

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 283

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 128 · 128-129 °C (lit.)
Boiling point: 307.46 °C · 307.46°C (rough estimate)
Density: 1.0459 · 1.0459 (rough estimate)
refractive index: 1.5361 · 1.5361 (estimate)
Flash point: 217 °C · 217 °C
storage temp.: Store at room temperature
solubility: soluble in Chloroform
form: powder to crystal
color: White to Light yellow
Water Solubility: 1 g/L · 1 g/L (20 ºC)
BRN: 1871711 · 1871711
InChI: InChI=1S/C15H12O/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8H,9H2,1H3
InChIKey: IBASEVZORZFIIH-UHFFFAOYSA-N
SMILES: C(=O)(C1C=CC2C3=C(CC=2C=1)C=CC=C3)C
CAS DataBase Reference: 781 · 781-73-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 265603 H216 · 265603H216
NIST Chemistry Reference: 2 · 2-Acetylfluorene(781-73-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P302+P352-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
RTECS: 3800000 · OB3800000
HS Code: 29143990 · 29143990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: OB3800000
hs_code: 29143990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319
Precautionary statements: P261-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Description2-Acetylfluorene is a crystalline powder of light yellow and is stable under normal temperatures and pressures. 2-Acetylfluorene is incompatible with strong oxidising agents. 2-Acetylfluorene on decomposition releases carbon monoxide and carbon dioxide.

Uses2-Acetylfluorene is pharmaceutical intermediates and also important intermediates in the synthesis of optoelectronic materials.