1-(5-Bromo-2-hydroxyphenyl)propan-1-one

HCID 736409CAS 17764-93-1

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Grundinformationen

Standard-SMILES: CCC(=O)c1cc(Br)ccc1O
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859163

Namen und Bezeichner

Bevorzugter Name: 1-(5-Bromo-2-hydroxyphenyl)propan-1-one
IUPAC: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
Englischer Name: 5'-Bromo-2'-hydroxypropiophenone 97
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

1-(5-bromo-2-hydroxyphenyl)propan-1-one1-(5-bromo-2-hydroxyphenyl)-1-propanoneDTXSID70938967RefChem:426245DTXCID50136748217764-93-15'-Bromo-2'-hydroxypropiophenoneMFCD002185771-Propanone, 1-(5-bromo-2-hydroxyphenyl)-4-Bromo-2-propanoylphenol5-bromo-2-hydroxypropiophenone5/'-BROMO-2/'-HYDROXYPROPIOPHENONE 97

Weitere Namen anzeigen

5‘-Bromo-2’-hydroxypropiophene5'-Bromo-2'-hydroxypropiophenone >5'-Bromo-2'-hydroxypropiophenone 975′-Bromo-2′-hydroxypropiophenone, CAS 17764-93-11-(5-Bromo-2-hydroxyphenyl)propan-1-one - [B93501]JRH-01104, 1-(5-Bromo-2-hydroxyphenyl)propan-1-one, 97%

5'-Bromo-2'-hydroxypropiophenone, 97%1-Propanone,1-(5-bromo-2-hydroxyphenyl)-1-(5-bromanyl-2-oxidanyl-phenyl)propan-1-oneSCHEMBL2375910SCHEMBL11468209NDXLYRKTHTZXRC-UHFFFAOYSA-N5''-Bromo-2''-hydroxypropiophenoneAKOS001044564

Datenbank-Bezeichner

CAS: 17764-93-1
PubChem CID: 736409
DTXSID: DTXSID70938967
EC Number: 626-337-9
Nikkaji: J2.228.292A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-79°C
Siedepunkt: 156 °C/21mmHg · 156°C/21mmHg(lit.)
Dichte: 1.506 · 1.506±0.06 g/cm3(Predicted)
storage temp.: RT, stored under nitrogen
pka: 7.68 · 7.68±0.48(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
InChI: 1S/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
SMILES: CCC(=O)c1cc(Br)ccc1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2914500090
risk_code: 22
hazard_code: Xn
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Darstellung · 1 Eintrag

synthetischePreparation by Fries rearrangement of 4-bromophenyl propionate with aluminium chloride at 165° for 1 h (97%), at 150–160° for 30 min or at 120° for 30–40 min (80%) Preparation by bromination of o-hydroxypropiophenone with bromine in 80% aqueous acetic acid at r.t. (66%) Also obtained by acylation of p-bromophenol with propionic acid in the presence of boron trifluoride in a sealed tube at 120° for 1 h (59%).