4-Methoxybenzoylacetonitrile

HCID 233398CAS 3672-47-7

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)CC#N)cc1
InChIKey: IKEPUFCALLUUBC-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: 4-Methoxybenzoylacetonitrile
IUPAC: 3-(4-methoxyphenyl)-3-oxopropanenitrile
Englischer Name: 4-Methoxybenzoylacetonitrile
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

4-MethoxybenzoylacetonitrileRefChem:524734678-864-93-(4-methoxyphenyl)-3-oxopropanenitrile3672-47-7MFCD00067889benzenepropanenitrile, 4-methoxy-beta-oxo-NSC318954'-METHOXYBENZOYLACETONITRILEMaybridge1_004582p-methoxybenzoylacetonitrile3-OXO-3-(4-METHOXYPHENYL)PROPIONITRILE

Weitere Namen anzeigen

AKOS BB-9547BUTTPARK 34\07-924-Metthoxybenzoylacetonitrile4-Methoxy Benzyl Acetonitrile4-Methoxybenzoylacetonitrile 97%4-Methoxybenzoylacetonitrile,99%4-Methoxybenzoyl acetonitrile-98%4-Methoxy-β-oxobenzenepropanenitrile

Oprea1_697326SCHEMBL135620SCHEMBL10540865HMS554I06IKEPUFCALLUUBC-UHFFFAOYSA-DTXSID702835054-Methoxybenzoylacetonitrile, 97%ALBB-019752

Datenbank-Bezeichner

CAS: 3672-47-7
PubChem CID: 233398
DTXSID: DTXSID70283505
EC Number: 678-864-9
Nikkaji: J1.275.200H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 50,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-132 °C
Siedepunkt: 364.4 · 364.4±22.0 °C(Predicted)
Dichte: 1.131 · 1.131±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 8.27 · 8.27±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow
BRN: 743909 · 743909
InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey: IKEPUFCALLUUBC-UHFFFAOYSA-N
SMILES: C1(C=CC(OC)=CC=1)C(=O)CC#N
CAS Datenbank: 3672 · 3672-47-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (28.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): 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 7 reports by companies from 4 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 CategoriesAcute Tox. 4 (85.7%)；Acute Tox. 4 (28.6%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；Acute Tox. 4 (28.6%)；STOT SE 3 (71.4%)