3-Bromothioanisole

HCID 2735627CAS 33733-73-2

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Grundinformationen

Standard-SMILES: CSc1cccc(Br)c1
InChIKey: NKYFJZAKUPSUSH-UHFFFAOYSA-N
Summenformel: C7H7BrS
Durchschnittliche Molmasse: 203,1 g/mol
Monoisotopische Masse: 201,94518

Namen und Bezeichner

Bevorzugter Name: 3-Bromothioanisole
IUPAC: 1-bromo-3-methylsulfanylbenzene
Englischer Name: 3-Bromothioanisole
Summenformel: C7H7BrS
Molmasse: 203.1

Namen und Synonyme

3-Bromothioanisole33733-73-2Benzene, 1-bromo-3-(methylthio)-DTXSID80187409RefChem:1067446DTXCID40109900608-901-6(3-bromophenyl)(methyl)sulfane1-Bromo-3-(methylthio)benzene1-bromo-3-methylsulfanylbenzene1-bromo-3-(methylsulfanyl)benzene3-Bromophenyl methyl sulfide

Weitere Namen anzeigen

M-BROMOTHIOANISOLE3-BROMOTHIOANISOLE 98%3-Bromothioanisole >m-bromothioanisole(MBTA)1-Methylthio-3-bromobenzene3-(Methylthio)phenyl bromide

1-BROMO-3-METHYLSULFANYL-BENZENEMFCD00041395m-bromo(methylthio)benzene3-Bromothioanisolm-bromothio-anisole3-Bromothioanisole, 97%3-(methylthio)phenylbromide3-bromo-1-methylthiobenzene

Datenbank-Bezeichner

CAS: 33733-73-2
PubChem CID: 2735627
DTXSID: DTXSID80187409
EC Number: 608-901-6
Nikkaji: J308.298I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 25,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 85

Physikochemische Eigenschaften

Siedepunkt: 124 · 124-125 °C10 mm Hg(lit.)
Dichte: 1.51 g/mL · 1.51 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.628(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Chloroform, Ethyl Acetate
Aggregatzustand: clear liquid to slightly cloudy liquid
Farbe: Colorless to Yellow
Wichte: 1.51 · 1.510
BRN: 2078598 · 2078598
InChI: 1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey: NKYFJZAKUPSUSH-UHFFFAOYSA-N
SMILES: CSc1cccc(Br)c1
CAS Datenbank: 33733 · 33733-73-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H336 (11.1%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

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 9 reports by companies from 6 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.