Benzeneacetonitrile, 4-methoxy- (HCID 66031)

名称と識別子

優先名称: Benzeneacetonitrile, 4-methoxy-
IUPAC: 2-(4-methoxyphenyl)acetonitrile
現地名: 4-メトキシフェニルアセトニトリル
英語名: 4-Methoxybenzyl cyanide
分子式: C9H9NO
分子量: 147.17

名称と別名

4-Methoxyphenylacetonitrile104-47-2(4-methoxyphenyl)acetonitrilep-MethoxyphenylacetonitrileBenzeneacetonitrile, 4-methoxy-p-Methoxybenzyl cyanideAnisylacetonitrilep-MethoxybenzeneacetonitrileAcetonitrile, (p-methoxyphenyl)-NSC 96EINECS 203-206-0BRN 0509162

名称をさらに表示

4-メトキシフェニルアセトニトリルp-メトキシベンジルシアニド(4-メトキシフェニル)アセトニトリルp-メトキシフェニルアセトニトリル4-メトキシベンゼンアセトニトリル2-(4-メトキシフェニル)アセトニトリル（４メトキシフエニル）アセトニトリル4-メトキシベンジルシアニド(4‐メトキシフェニル)アセトニトリル4-メトキシフェニルアセトニトリル, 98%p-メトキシベンゼン1-アセトニトリル4-MethoxyphenylPARA METHOXY PHENYL ACETONITRILEP-ANISYL CYANIDEPAI 106JACS-104-47-2ANISYL CYANIDE

DTXSID00515264-10-00-00555 (Beilstein Handbook Reference)RefChem:562967DTXCID1030076203-206-02-(4-methoxyphenyl)acetonitrile4-Methoxybenzyl cyanide4-Anisyl cyanide

データベース識別子

CAS: 104-47-2
PubChem CID: 66031
DTXSID: DTXSID0051526
ChEMBL: CHEMBL2228958
UNII: 34M6VU8U7X
EC Number: 203-206-0
Nikkaji: J31.174J

物性

構造計算による物性

XLogP: 1.6
極性表面積: 33 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 150

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

LogP1.7

Collision Cross Section127.3 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0051526]

物理化学的性質

融点: 8 °C · 8 °C
沸点: 286 · 286-287 °C (lit.)
比重(密度): 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.531(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.01 g/l · 0.01g/l
外見: 液体
比重: 1.085 · 1.085
色: 無色透明～微黄色透明
PH: 4.5 · 4.5 (100g/l, H2O, 20℃)suspension
爆発限界(explosive limit): 1.2 · 1.2-9.4%(V)
BRN: 509162 · 509162
InChI: 1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey: PACGLQCRGWFBJH-UHFFFAOYSA-N
SMILES: COc1ccc(CC#N)cc1
CAS データベース: 104 · 104-47-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzeneacetonitrile, 4-methoxy-(104-47-2)
EPAの化学物質情報: 4 · Benzeneacetonitrile, 4-methoxy- (104-47-2)

化学的性質

化学的特性Clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Danger

H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzeneacetonitrile, 4-methoxy-

(4-Methoxyphenyl) acetonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (98%)

安全データ

F: 8
wgk: 3
tsca: TSCA listed
rtecs: AM0810000
ridadr: UN 3276 6.1/PG 3
hs_code: 29269095
risk_code: 20/21/22-36/37/38-52/53-25
消防法: 危-4-3-III
hazard_code: Xn,T,Xi
safety_code: 26-37/39-36/37-61-45-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects