CAS 3672-47-7 4-Methoxybenzoylacetonitrile (HCID 233398)

名称と識別子

優先名称: 4-Methoxybenzoylacetonitrile
IUPAC: 3-(4-methoxyphenyl)-3-oxopropanenitrile
現地名: 4-メトキシベンゾイルアセトニトリル
英語名: 4-Methoxybenzoylacetonitrile
分子式: C10H9NO2
分子量: 175.18

名称と別名

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

名称をさらに表示

4-メトキシベンゾイルアセトニトリル3-(4-メトキシフェニル)-3-オキソプロパンニトリル3-オキソ-3-(4-メトキシフェニル)プロピオノニトリル3-(4-メトキシフェニル)-3-オキソプロピオノニトリル3-(4-メトキシフェニル)-3-オキソプロピオニトリル3-オキソ-3-(4-メトキシフェニル)プロパンニトリル4-メトキシ-β-オキソベンゼンプロパンニトリルβ-オキソ-4-メトキシベンゼンプロパンニトリル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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.9
極性表面積: 50.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 220

物理化学的性質

融点: 129 · 129-132 °C
沸点: 364.4 · 364.4±22.0 °C(Predicted)
比重(密度): 1.131 · 1.131±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): 8.27 · 8.27±0.10(Predicted)
外見: 結晶性粉末
色: 黄色
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 データベース: 3672 · 3672-47-7(CAS DataBase Reference)

化学的性質

化学的特性yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)