1-(4-Bromophenyl)propan-2-one

HCID 736332

Notes Reactions

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Basic information

CAS: 6186-22-7
Standard SMILES: CC(=O)Cc1ccc(Br)cc1
InChIKey: CFMMTXJMIJRUSH-UHFFFAOYSA-N
Molecular formula: C9H9BrO
Average molar mass: 213.07 g/mol
Monoisotopic mass: 211.98367701

Names & identifiers

Preferred name: 1-(4-Bromophenyl)propan-2-one
IUPAC: 1-(4-bromophenyl)propan-2-one
English name: 4-Bromophenylacetone
Molecular formula: C9H9BrO
Molecular weight: 213.07

Names & synonyms

1-(4-bromophenyl)propan-2-oneRefChem:425083976-149-94-BROMOPHENYLACETONE6186-22-71-(4-bromophenyl)-2-propanoneMFCD002104011-(4-bromophenyl)acetone(4-bromophenyl)acetone4-Bromophenylacetonate4-Bromophenylaceton4-bromophenylacteone

Show more names

LABOTEST-BB LT011434294-Bromophenylacetone,97%4-Bromophenylacetone,99%4-Bromophenylacetone >4-Bromophenylacetone ,98%P-BROMO BENZYL METHYL KETONE

4-bromophenyl acetone4-bromophenylacetone-SCHEMBL7642SCHEMBL21876587DTXSID60352996CFMMTXJMIJRUSH-UHFFFAOYSA-N1-(4-bromophenyl)-propan-2-oneCL9059

Database identifiers

CAS: 6186-22-7
PubChem CID: 736332
DTXSID: DTXSID60352996
EC Number: 976-149-9
Nikkaji: J515.582G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 24 · 24-25 °C
Boiling point: 139 °C/11mmHg · 139°C/11mmHg(lit.)
Density: 1.3841 · 1.3841 (rough estimate)
refractive index: 1.556 to · 1.5560 to 1.5600
storage temp.: Sealed in dry,Room Temperature
form: Liquid After Melting
color: Clear yellow
Water Solubility: Miscible with chloroform and dichloromethane. Slightly miscible with water.
InChI: InChI=1S/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKey: CFMMTXJMIJRUSH-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Br)C=C1)C(=O)C
CAS DataBase Reference: 6186 · 6186-22-7(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 501 · P501-P210-P280-P370+P378-P403+P235
Safety Statements: 24 · 24/25
HS Code: 29143900 · 29143900

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29143900
Signal word: Warning
Symbol(GHS): GHS05
safety_code: 24/25
Hazard statements: H227
Precautionary statements: P501-P210-P280-P370+P378-P403+P235

Chemistry & industry

Applications

Uses4-Bromophenylacetone is used to prepare biphenyl-4-yl-acetone by reacting with phenylboronic acid using cesium fluoride as a reagent and palladium phosphine complex as a catalyst.