2-Methyl-5-phenylbenzoxazol

Benzoxazole, 2-methyl-5-phenyl-

HCID 112786

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Grundinformationen

CAS: 61931-68-8
Standard-SMILES: Cc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
Summenformel: C14H11NO
Durchschnittliche Molmasse: 209,24 g/mol
Monoisotopische Masse: 209,08406397

Namen und Bezeichner

Bevorzugter Name: Benzoxazole, 2-methyl-5-phenyl-
IUPAC: 2-methyl-5-phenyl-1,3-benzoxazole
Lokaler Name: 2-Methyl-5-phenylbenzoxazol
Englischer Name: 2-Methyl-5-phenylbenzoxazole
Summenformel: C14H11NO
Molmasse: 209.24

Namen und Synonyme

2-Methyl-5-phenylbenzoxazole61931-68-8Benzoxazole, 2-methyl-5-phenyl-EINECS 263-330-6DTXSID6069531RefChem:566389DTXCID9043194263-330-62-Methyl-5-phenylbenzo[d]oxazole2-Methyl-5-phenyl-1,3-benzoxazoleMFCD000057722-methyl-5-phenyl benzoxazole

Weitere Namen anzeigen

AKOS BBS-000063412-Methyl-5-phenylbenzoazole2-Methyl-5-phenybenzoxazole2-methyl-5-phenyl-benzoxazol5-Phenyl-2-methylbenzoxazole2-Methyl-5-phenylbenzoxazole,97%

MLS0000529922-methyl-5-phenylbenzooxazole2-Methyl-5-phenyl-benzoxazoleSCHEMBL1634416CHEMBL1612963SCHEMBL30612644HMS2386E222-Methyl-5-phenylbenzoxazole, 97%

Datenbank-Bezeichner

CAS: 61931-68-8
PubChem CID: 112786
DTXSID: DTXSID6069531
ChEMBL: CHEMBL1612963
EC Number: 263-330-6
Nikkaji: J36.852K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-64 °C(lit.)
Siedepunkt: 158 °C · 158 °C / 2mmHg
Dichte: 1.0966 · 1.0966 (rough estimate)
Brechungsindex: 1.578 · 1.5780 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 1.49 · 1.49±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 159076 · 159076
InChI: 1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
SMILES: Cc1nc2cc(ccc2o1)-c3ccccc3
LogP: 3.544 · 3.544 (est)
CAS Datenbank: 61931 · 61931-68-8(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoxazole, 2-methyl-5-phenyl- (61931-68-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzoxazole, 2-methyl-5-phenyl-

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29349990
RTECS-Nr.: DM4865170
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3