CAS 123942-11-0 1-(4-Bromo-2,5-difluorophenyl)ethan-1-one (HCID 9991653)

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Basic information

CAS: 123942-11-0
Standard SMILES: CC(=O)c1cc(F)c(Br)cc1F
InChIKey: JPTNTBSBJPCXGI-UHFFFAOYSA-N
Molecular formula: C8H5BrF2O
Average molar mass: 235.02 g/mol

Names & identifiers

Preferred name: 1-(4-Bromo-2,5-difluorophenyl)ethan-1-one
IUPAC: 1-(4-bromo-2,5-difluorophenyl)ethanone
English name: 4'-BroMo-2',5'-difluoroacetophenone
Molecular formula: C8H5BrF2O
Molecular weight: 235.03

Names & synonyms

123942-11-01-(4-BROMO-2,5-DIFLUOROPHENYL)ETHAN-1-ONERefChem:424849816-706-41-(4-BROMO-2,5-DIFLUOROPHENYL)ETHANONE4'-bromo-2',5'-difluoroacetophenone4-bromo-2,5-difluoroacetophenoneMFCD155268961-(4-bromo-2,5-difluoro-phenyl)ethanoneSCHEMBL49494994'-bromo-2 ',5'-difluoroacetophenoneAC-9435

Show more names

1-(4-bromo-2,5-difluorophenyl)ethylone4'-BroMo-2',5'-difluoroacetophenone, 96%Ethanone, 1-(4-bromo-2,5-difluorophenyl)-4-Chloro-6-(trifluoromethyl)pyridin-5-amine1-(4-Bromo-2,5-difluorophenyl)ethan-1-one - [B93188]

PS-10134SY215857EN300-2998604 inverted exclamation mark -Bromo-2 inverted exclamation mark ,5 inverted exclamation mark -difluoroacetophenoneSCHEMBL30204393JPTNTBSBJPCXGI-UHFFFAOYSA-NYEA94211AKOS013532620

Database identifiers

CAS: 123942-11-0
PubChem CID: 9991653
EC Number: 816-706-4
Nikkaji: J686.926B

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 186

Physicochemical properties

Boiling point: 258.9 · 258.9±40.0 °C(Predicted)
Density: 1.614 · 1.614±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: solid
color: Faint Orange ( powder)
InChI: InChI=1S/C8H5BrF2O/c1-4(12)5-2-8(11)6(9)3-7(5)10/h2-3H,1H3
InChIKey: JPTNTBSBJPCXGI-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(F)=C(Br)C=C1F)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 280 · P280
HS Code: 2914790090 · 2914790090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.