alpha-Bromo-2-chlorobenzeneacetic acid

HCID 2774031

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Grundinformationen

CAS: 29270-30-2
Standard-SMILES: O=C(O)C(Br)c1ccccc1Cl
InChIKey: XHAPROULWZYBGA-UHFFFAOYSA-N
Summenformel: C8H6BrClO2
Durchschnittliche Molmasse: 249,49 g/mol
Monoisotopische Masse: 247,92396921

Namen und Bezeichner

Bevorzugter Name: alpha-Bromo-2-chlorobenzeneacetic acid
IUPAC: 2-bromo-2-(2-chlorophenyl)acetic acid
Englischer Name: 2-Bromo-2-(2'-chlorophenyl) acetic acid
Summenformel: C8H6BrClO2
Molmasse: 249.49

Namen und Synonyme

29270-30-2RefChem:555410alpha-Bromo-2-chlorobenzeneacetic acidalpha-Bromo-2-chlorophenylacetic acid2-bromo-2-(2-chlorophenyl)acetic Acid141109-25-32-Bromo-2-(2'-chlorophenyl) acetic acidbromo(2-chlorophenyl)acetic acidalpha-Bromo-2-chlorophenyl acetic acidBenzeneacetic acid, alpha-bromo-2-chloro-MFCD03428513a-bromo-2-chlorophenylacetic acid

Weitere Namen anzeigen

2-Bromo-2-(2'-chLα-Bromo-2-chlorobenzeneacetic(2-Chlorophenyl)broMoacetic Acidà-bromo-2-chlorophenylacetic acidA-BROMO 2-CHLOROPHENYLACETIC ACIDα-Bromo-2-chlorobenzeneacetic acidA-BROMO-2-CHLOROBENZENEACETIC ACIDBenzeneacetic acid, a-broMo-2-chloro-α-Bromo-2-chlorophenylacetic Acid >Benzeneacetic acid, α-bromo-2-chloro-

alpha-Bromo(2-Chloro)Phenylacetic AcidAlapha-bromo-(2-chloro)-phenylacetic acid-bromo-2-chlorophenylacetic acid2-Bromo-2-(2-chlorophenyl)aceticacidSCHEMBL365284DTXSID50930989bromo (2-chlorophenyl)acetic acidXHAPROULWZYBGA-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 29270-30-2
PubChem CID: 2774031
DTXSID: DTXSID50930989
EC Number: 604-221-9、608-337-0
Nikkaji: J2.650.101F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-108°C
Siedepunkt: 316.7 · 316.7±27.0 °C(Predicted)
Dichte: 1.747 · 1.747±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Solid
pka: 2.24 · 2.24±0.10(Predicted)
Farbe: White to Off-White
InChI: 1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12)
InChIKey: XHAPROULWZYBGA-UHFFFAOYSA-N
SMILES: OC(=O)C(Br)c1ccccc1Cl
CAS Datenbank: 29270 · 29270-30-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (97.4%): 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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.4%)

Sicherheitsdaten

wgk: 3
ridadr: UN3261
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 24/25
hazard_class: 8
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Bromo-2-(2-chlorophenyl)acetic Acid is used as an intermediate in the preparation of biologically active compounds such as the antithrombotic Clopidogrel (C587250).