2-Amino-2'-fluoro-5-nitrobenzophenone

HCID 67657CAS 344-80-9

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F
InChIKey: ZTEHQPVGEHUXHI-UHFFFAOYSA-N
Molecular formula: C13H9FN2O3
Average molar mass: 260.22 g/mol
Monoisotopic mass: 260.05972032

Names & identifiers

Preferred name: 2-Amino-2'-fluoro-5-nitrobenzophenone
IUPAC: (2-amino-5-nitrophenyl)-(2-fluorophenyl)methanone
English name: 2-Amino-2'-fluoro-5-nitrobenzophenone
Molecular formula: C13H9FN2O3
Molecular weight: 260.22

Names & synonyms

344-80-92-Amino-2'-fluoro-5-nitrobenzophenone(2-Amino-5-nitrophenyl)(2-fluorophenyl)methanoneEINECS 206-454-8DTXSID70187973RefChem:463300DTXCID30110464206-454-82-AMINO-5-NITRO-2'-FLUOROBENZOPHENONEMFCD009703412-Amino-2-Fluoro-5-NitrobenzophenoneC13H9FN2O3

Show more names

Naphthoic Acid Impurity 342-Amino -5-Nitro-2'-Fluorobenzophenone2-[(2-fluorophenyl)carbonyl]-4-nitroaniline2-Amino-5-nitrophenyl(2-fluorophenyl) ketone2-Amino-2'-fluoro-5-Nitryl-diphenylmethanone2-Amino-5-Nitro-2'-Fluorobenzophenone (FNAB)2-Amino-2′-fluoro-5-nitrobenzophenone, CAS 344-80-9(2-azanyl-5-nitro-phenyl)-(2-fluorophenyl)methanone

(2-amino-5-nitrophenyl)-(2-fluorophenyl)methanone2-amino-5-nitro-2'-fluoro-benzophenone2-Amino-5-nitro-2''-fluorobenzophenone53960-29-5Benzophenone, 2-amino-2'-fluoro-5-nitro2-Amino-5-Nitro -2'-Fluoro BenzophenoneMethanone, (2-amino-5-nitrophenyl)(2-fluorophenyl)-A822252

Database identifiers

CAS: 344-80-9
PubChem CID: 67657
DTXSID: DTXSID70187973
EC Number: 206-454-8
Nikkaji: J193.793F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 88.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 358

Experimental & physicochemical properties

Kovats Retention Index · 2 items

2401；2344；2363；2363

2335

Physicochemical properties

Melting point: 158 · 158-160°C
Boiling point: 485.6 · 485.6±45.0 °C(Predicted)
Density: 1.399 · 1.399±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: 2 mg/ml; · DMF: 2 mg/ml; DMSO: 1 mg/ml
form: A crystalline solid
pka: -3.19 · -3.19±0.36(Predicted)
Appearance: Light yellow to orange Solid
InChI: InChI=1S/C13H9FN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2
InChIKey: ZTEHQPVGEHUXHI-UHFFFAOYSA-N
SMILES: C(C1=CC([N+]([O-])=O)=CC=C1N)(C1=CC=CC=C1F)=O
CAS DataBase Reference: 344 · 344-80-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
HS Code: 29223990 · 29223990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P270, P273, P301+P317, P330, P391, 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.