Methyl 2-(3-bromophenyl)acetate

HCID 11746402CAS 150529-73-0

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Grundinformationen

Standard-SMILES: COC(=O)Cc1cccc(Br)c1
InChIKey: ULSSGHADTSRELG-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859

Namen und Bezeichner

Bevorzugter Name: Methyl 2-(3-bromophenyl)acetate
IUPAC: methyl 2-(3-bromophenyl)acetate
Englischer Name: (3-BROMOPHENYL)ACETIC ACID METHYL ESTER
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

Methyl 2-(3-bromophenyl)acetate150529-73-0Methyl 3-bromophenylacetateDTXSID40471755RefChem:813380DTXCID50422571604-742-1(3-Bromophenyl)acetic acid methyl esterBenzeneacetic acid, 3-bromo-, methyl esterMFCD06858764Methyl m-bromophenylacetate3-Bromophenylacetic acid methyl ester

Weitere Namen anzeigen

Methyl3-bromophenylacetate98%Methyl 3-bromophenylacetate 98%methyl 2-(3-bromophenyl)acetateeMethyl 2-(3-bromophenyl)acetate, 97%3-Bromophenylacetic acid methyl ester, Methyl 2-(3-bromophenyl)ethanoate

Methyl (3-bromophenyl)acetatemethyl 3-bromobenzeneacetateSCHEMBL1360543-bromophenyl acetic acid methyl esterCS-W019829PS-4897SY004524EN300-130965

Datenbank-Bezeichner

CAS: 150529-73-0
PubChem CID: 11746402
DTXSID: DTXSID40471755
UNII: M52JSD72XN
EC Number: 604-742-1
Nikkaji: J472.804A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Siedepunkt: 268.6 · 268.6±15.0 °C(Predicted)
Dichte: 1.445 · 1.445±0.06 g/cm3(Predicted)
Brechungsindex: 1.544 to · 1.5440 to 1.5480
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

Sicherheitsdaten

hs_code: 2916399090
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 2-(3-bromophenyl)acetate is used as a reagent to synthesize the methyl ester derivative of (R)-Flurbiprofen (F598730). (R)-Flurbiprofen is a nonsteroidal anti-inflammatory drug that exists as a racemate and also has potential application as a treatment for patients with Alzheimer’s Disease.