2-Brom-4-methylanisol

2-Bromo-4-methylanisole

HCID 89143CAS 22002-45-5

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Grundinformationen

Standard-SMILES: COc1ccc(C)cc1Br
InChIKey: DHPUIKWBNXTXOB-UHFFFAOYSA-N
Summenformel: C8H9BrO
Durchschnittliche Molmasse: 201,06 g/mol
Monoisotopische Masse: 199,98368

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4-methylanisole
IUPAC: 2-bromo-1-methoxy-4-methylbenzene
Lokaler Name: 2-Brom-4-methylanisol
Englischer Name: 3-Bromo-4-methoxytoluene
Summenformel: C8H9BrO
Molmasse: 201.06

Namen und Synonyme

3-Bromo-4-methoxytoluene2-Bromo-4-methylanisoleHUX4EC3EUDBenzene, 2-bromo-1-methoxy-4-methyl-DTXSID5066746EINECS 244-705-31-BROMO-2-METHOXY-5-METHYLBENZENERefChem:85736DTXCID2036588244-705-3DHPUIKWBNXTXOB-UHFFFAOYSA-N22002-45-5

Weitere Namen anzeigen

m-Bromo-p-methoxytoluene2-Bromo-4-methylanisole 98%3-Bromo-4-methoxytoluene >3-Bromo-4-methoxytoluene 98%2-bromo-1-methoxy-4-methyl-benzen2-Bromo-4-methyl-1-methoxybenzene1-Methoxy-2-bromo-4-methylbenzene

2-Bromo-1-methoxy-4-methylbenzeneBenzene,2-bromo-1-methoxy-4-methyl-3-bromo-4-methoxy tolueneAnisole, 2-bromo-4-methyl-MFCD000177834-methyl-2-bromoanisoleUNII-HUX4EC3EUD2-Bromo-4-methyl anisole

Datenbank-Bezeichner

CAS: 22002-45-5
PubChem CID: 89143
DTXSID: DTXSID5066746
UNII: HUX4EC3EUD
EC Number: 244-705-3
Nikkaji: J32.079J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 9,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 105

Physikochemische Eigenschaften

Schmelzpunkt: 15.5 °C · 15.5 °C(lit.)
Siedepunkt: 124 · 124-125 °C20 mm Hg(lit.)
Dichte: 1.392 g/mL · 1.392 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.565(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: liquid
Wichte: 1.41 · 1.41
Farbe: Clear, dark yellow to brown
InChI: InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
InChIKey: DHPUIKWBNXTXOB-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(C)C=C1Br
CAS Datenbank: 22002 · 22002-45-5(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Bromo-4-methylanisole (22002-45-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 7 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 (97.7%)；Eye Irrit. 2 (97.7%)；STOT SE 3 (95.5%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2909309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 2-bromo-1-methoxy-4-methyl-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden2-Bromo-4-methylanisole may be used in the synthesis of:1,6-bis(2-hydroxy-5-methylphenyl)pyridine (H2mdppy)1,8-dimethoxy-4-methylanthra-quinoneethyl 2-(2-methoxy-5-methylphenyl)-2-methyl-4-oxocyclopentanecarboxylateIt may be used as starting material in the multi-step synthesis of sesquiterpene (±)-herbertenolide.