Grundinformationen
- Standard-SMILES
O=C(CBr)c1ccc(O)cc1- InChIKey
LJYOFQHKEWTQRH-UHFFFAOYSA-N- Summenformel
- C8H7BrO2
- Durchschnittliche Molmasse
- 215,04 g/mol
- Monoisotopische Masse
- 213,96294156
Überblick
electrochemical active reagent
Namen und Bezeichner
- Bevorzugter Name
- 2-Bromo-1-(4-hydroxyphenyl)ethanone
- IUPAC
- 2-bromo-1-(4-hydroxyphenyl)ethanone
- Lokaler Name
- 2-Brom-1-(4-hydroxyphenyl)ethan-1-on
- Englischer Name
- 2-Bromo-4'-hydroxyacetophenone
- Summenformel
- C8H7BrO2
- Molmasse
- 215.04
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
2491-38-5- PubChem CID
- 4964
- DTXSID
DTXSID4034576- ChEMBL
CHEMBL102952- UNII
- 6H0QU4I6BA
- EC Number
- 219-655-0
- Nikkaji
- J7.592B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 139
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 123 · 123-126°C
- Siedepunkt
- 338.7 · 338.7±17.0 °C(Predicted)
- Dichte
- 1.622 · 1.622±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- White powder
- pka
- 7.69 · 7.69±0.15(Predicted)
- Farbe
- White to Light Beige
- BRN
- 1865388 · 1865388
- Stabilität
- Hygroscopic
- InChI
- InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
- InChIKey
- LJYOFQHKEWTQRH-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(O)C=C1)CBr
- CAS Datenbank
- 2491 · 2491-38-5(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Bromo-4-hydroxyacetophenone (2491-38-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Ethanone, 2-bromo-1-(4-hydroxyphenyl)-
Ethanone, 2-bromo-1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Erythema and edema progressing to subcutaneous hemorrhage, eschar, scabbing, necrosis, and exfoliation were observed in 21 day dermal study of rabbits (no systemic toxicity observed); No evidence of developmental toxicity; [Reference #1] After a spill of this slimicide at a papermill, workers developed recurrent allergic contact dermatitis. [Kanerva, p. 1761]
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 1
- ridadr
- 1760
- hs_code
- 2914500090
- RTECS-Nr.
- AM5982000
- risk_code
- 22-36
- hazard_code
- C,Xn
- hazard_note
- Corrosive/Lachrymatory/Keep Cold
- safety_code
- 26
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as microbiocide/microbiostat for control of slime forming bacteria and fungi in water cooling systems, oil recovery drilling muds and secondary injection water, pulp and paper water systems, adhesives, coatings, latex paints, and wet-end additives, and industrial processing chemicals; [Reference #1]
Petroleum Production and Refining [Category: Industry]
Anwendungen
BeschreibungPTP Inhibitor I is a cell-permeable, protein tyrosine phosphatase (PTP) inhibitor that covalently blocks the catalytic domain of the Src homology region 2 domain-containing phosphatase (SHP-1(ΔSH2)) with a Ki value of 43 μM and PTP1B with a Ki value of 42 μM. SHP-1 and PTP1B both have known roles in regulating insulin signaling as well as myeloid and lymphoid cell differentiation, making inhibitors of these phosphatases of interest in diabetes, cancer, allergy, and inflammation research.
VerwendenA covalent inhibitor of protein tyrosine phosphatases (PTPs)
Darstellung
synthetischeAlso obtained by reaction of pyridinium hydrobromide perbromide with 4-hydroxyacetophenone in THF at r.t. for 3 h.
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