7-メトキシ-1-ナフチルアセトニトリル

2-(7-Methoxynaphthalen-1-yl)acetonitrile

HCID 11264068

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 138113-08-3
標準SMILES: COc1ccc2cccc(CC#N)c2c1
InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N
分子式: C13H11NO
平均分子量: 197.23 g/mol
単同位体質量: 197.08406397

名称と識別子

優先名称: 2-(7-Methoxynaphthalen-1-yl)acetonitrile
IUPAC: 2-(7-methoxynaphthalen-1-yl)acetonitrile
現地名: 7-メトキシ-1-ナフチルアセトニトリル
英語名: 7-Methoxy-1-naphthylacetonitrile
分子式: C13H11NO
分子量: 197.23

名称と別名

2-(7-methoxynaphthalen-1-yl)acetonitrile2-(7-Methoxy-1-naphthyl)acetonitrile(7-methoxynaphthalen-1-yl)acetonitrileRefChem:459342461-670-1700-079-87-Methoxy-1-naphthylacetonitrile138113-08-3(7-Methoxy-1-naphthyl)acetonitrile1-Naphthaleneacetonitrile, 7-methoxy-MFCD087043097-methoxy-1-naphthaleneacetonitrile

名称をさらに表示

7-メトキシ-1-ナフチルアセトニトリル7-メトキシ-1-ナフチルメチルシアニド7-メトキシナフタレン-1-アセトニトリル2-(7-メトキシナフタレン-1-イル)アセトニトリルN-[2-(7-Methoxy-1-naphthyl)ethyl]acetaMideAgomelatine-12Agomelatine IntermAgomelatine Impurity 27Agomelatine Impurity 38Agomelatine Intermediate 1AgoMelatine interMediate A7-Methoxy-1-phthylacetonitrile7-Methoxy-Naphthyl Acetonitrile

7-Methoxy-1-naphthylmethylcyanideAgomelatine Impurity 15SCHEMBL989652orb1297818orb1940141SCHEMBL30449882DTXSID90460472(7-Methoxynaphth-1-yl)acetonitrile

データベース識別子

CAS: 138113-08-3
PubChem CID: 11264068
DTXSID: DTXSID90460472
EC Number: 700-079-8
Nikkaji: J1.574.060D

物性

構造計算による物性

XLogP: 2.8
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: 15
形式電荷: 0
複雑度: 255

物理化学的性質

融点: 81 · 81-83°C
沸点: 374.3 · 374.3±17.0 °C(Predicted)
比重(密度): 1.135 · 1.135±0.06 g/cm3(Predicted)
蒸気圧: 0.001 Pa · 0.001Pa at 25℃
屈折率: 1.44 · 1.44
貯蔵温度: Sealed in dry,Room Temperature
溶解性: slightly sol. in Methanol
外見: Powder
色: White to Light yellow to Light orange
InChI: InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N
SMILES: C1(CC#N)=C2C(C=CC(OC)=C2)=CC=C1
LogP: 2.79 at · 2.79 at 26℃ and pH7
表面張力: 73.1 mN/m · 73.1mN/m at 12.33mg/L and 20℃
CAS データベース: 138113 · 138113-08-3

化学的性質

化学的特性Tan Solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Danger

H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]