(7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile

HCID 11287102

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基本情報

CAS: 861960-34-1
標準SMILES: COc1ccc2c(c1)C(CC#N)=CCC2
InChIKey: MGJHVZKRAOYORH-UHFFFAOYSA-N
分子式: C13H13NO
平均分子量: 199.25 g/mol
単同位体質量: 199.09971404

名称と識別子

優先名称: (7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
IUPAC: 2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
英語名: 7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile
分子式: C13H13NO
分子量: 199.25

名称と別名

861960-34-1DTXSID00461218(7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrileRefChem:405319DTXCID90412037617-813-72-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILEMFCD098408847-METHOXY-3,4DIHYDRO-1-NAPHTHALENYLACCETONITRILEAgomelatine Impurity N10

名称をさらに表示

3,4-Dihydro-7-Methoxy-1-naphthaleneacetonitrile1-Naphthaleneacetonitrile, 3,4-dihydro-7-methoxy-Hydrocortisone Acetate Impurity 3 (Hydrocortisone Acetate EP Impurity C)7-Methoxy-3,4-Dihydro-1-Naphthalenyl-acetonitrile 7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILE

(7-Methoxy-3,4-dihydro-1-naphthalenyl)acetonitrileSCHEMBL2285874SCHEMBL30692241MGJHVZKRAOYORH-UHFFFAOYSA-NAKOS006326876BS-18946CS-0317069(7-Methoxy-3,4-dihydro-1-naphthyl)acetonitrile

データベース識別子

CAS: 861960-34-1
PubChem CID: 11287102
DTXSID: DTXSID00461218
EC Number: 617-813-7

物性

構造計算による物性

XLogP: 2.2
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: 299

物理化学的性質

融点: 41 · 41-43°C
沸点: 349.6 · 349.6±42.0 °C(Predicted)
比重(密度): 1.091 · 1.091±0.06 g/cm3(Predicted)
蒸気圧: 0.001 Pa · 0.001Pa at 25℃
貯蔵温度: Refrigerator
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
色: オフホワイト
InChI: InChI=1S/C13H13NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h4-6,9H,2-3,7H2,1H3
InChIKey: MGJHVZKRAOYORH-UHFFFAOYSA-N
SMILES: C1(CC#N)C2=C(C=CC(OC)=C2)CCC=1
LogP: 2.42 at · 2.42 at 30℃ and pH6.6
CAS データベース: 861960 · 861960-34-1

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationREACH registered substance: (7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile (EC: 617-813-7)

Hazard Classes and CategoriesNot Classified

安全データ

hs_code: 2926907090

化学と産業

応用分野

説明7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile is an impurity standard compound and an intermediate component of agomelatine. It is mainly used in the field of analytical research or organic synthesis.

使用7-Methoxy-3,4-dihydro-1-naphthalenyl-acetonitrile (cas# 861960-34-1) is a compound useful in organic synthesis.