β-Methoxyphenethylalkohol

Benzeneethanol, beta-methoxy-

HCID 102910CAS 2979-22-8

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Grundinformationen

Standard-SMILES: COC(CO)c1ccccc1
InChIKey: JDTUPLBMGDDPJS-UHFFFAOYSA-N
Summenformel: C9H12O2
Durchschnittliche Molmasse: 152,19 g/mol
Monoisotopische Masse: 152,08372962

Namen und Bezeichner

Bevorzugter Name: Benzeneethanol, beta-methoxy-
IUPAC: 2-methoxy-2-phenylethanol
Lokaler Name: β-Methoxyphenethylalkohol
Englischer Name: 2-Methoxy-2-phenylethanol
Summenformel: C9H12O2
Molmasse: 152.19

Namen und Synonyme

2979-22-8Benzeneethanol, .beta.-methoxy-Benzeneethanol, beta-methoxy-EINECS 221-030-2DTXSID70863068RefChem:563236DTXCID508117442-methoxy-2-phenylethanol2-Methoxy-2-Phenylethan-1-Ol2-Methoxy-2-phenyl-ethanolbeta-Methoxyphenethyl alcoholMFCD00075063

Weitere Namen anzeigen

2-Phenyl-2-methoxyethanolbeta-methoxy-benzeneethanoBenzeneethanol, β-methoxy-alpha-Methoxyphenethylalkohol.beta.-methoxy-Benzeneethanol2-Methoxy-2-phenylethanol 99%

(2R)-2-methoxy-2-phenylethanol2-Phenyl-2-methoxyethanol; beta-Methoxyphenethyl alcoholSCHEMBL872713SCHEMBL7265354OSM-S-3382-Methoxy-2-phenylethanol, 99%(+/-)-2-methoxy-2-phenylethanolAKOS015891276

Datenbank-Bezeichner

CAS: 2979-22-8
PubChem CID: 102910
DTXSID: DTXSID70863068
EC Number: 221-030-2
Nikkaji: J28.526I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 97,7

Physikochemische Eigenschaften

Siedepunkt: 237 °C · 237 °C (lit.)
Dichte: 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.519(lit.)
Flammpunkt: 208 °F · 208 °F
storage temp.: Sealed in dry,Room Temperature
pka: 14.18 · 14.18±0.10(Predicted)
Aggregatzustand: liquid
InChI: 1S/C9H12O2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKey: JDTUPLBMGDDPJS-UHFFFAOYSA-N
SMILES: COC(CO)c1ccccc1
LogP: 1.21 · 1.210 (est)
EPA chemische Informationen: Benzeneethanol, .beta.-methoxy- (2979-22-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzeneethanol, .beta.-methoxy-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 2909498090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneethanol, .beta.-methoxy-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden(S)-2-methoxy-2-phenylethanol was employed as chiral probe for the determination of absolute configuration of active (-) enantiomer of amlodipine. 2-Methoxy-2-phenylethanol was also used in the synthesis of optically active 1,4-dihydropyridines.