2,6-ジメチルベンゾニトリル

2,6-Dimethylbenzonitrile

HCID 81057CAS 6575-13-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc(C)c1C#N
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
分子式: C9H9N
平均分子量: 131.17 g/mol
単同位体質量: 131.07349929

名称と識別子

優先名称: 2,6-Dimethylbenzonitrile
IUPAC: 2,6-dimethylbenzonitrile
現地名: 2,6-ジメチルベンゾニトリル
英語名: 2,6-DIMETHYLBENZONITRILE
分子式: C9H9N
分子量: 131.17

名称と別名

2,6-Dimethylbenzonitrile6575-13-9Benzonitrile, 2,6-dimethyl-UNII-1ZH37S5B0Z1ZH37S5B0ZEINECS 229-503-5NSC 98304NSC-98304DTXSID20215957RefChem:83307DTXCID50138448229-503-5

名称をさらに表示

2,6-ジメチルベンゾニトリル2-シアノ-m-キシレン2,6-キシリルシアニド2,6-Dimethylbenzoniitrile2,6-Dimethylbenzonitrile,99%Carbonitrile 2,6-dimethylphenoxy

InChI=1/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2HQSACPWSIIRFHHR-UHFFFAOYSA-NMFCD000371662,6-dimethylbenzenecarbonitrile2-Cyano-m-xyleneNSC983042.6-DimethylbenzonitrileNCIOpen2_001819

データベース識別子

CAS: 6575-13-9
PubChem CID: 81057
DTXSID: DTXSID20215957
UNII: 1ZH37S5B0Z
EC Number: 229-503-5
Nikkaji: J225.199J

物性

構造計算による物性

XLogP: 2.4
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 143

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 88 · 88-91 °C
沸点: 93 °C/10mmHg · 93°C/10mmHg(lit.)
比重(密度): 1.0111 · 1.0111 (estimate)
屈折率: 1.525 · 1.5250 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
色: ベージュ
BRN: 1932523 · 1932523
InChI: InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
SMILES: C(#N)C1=C(C)C=CC=C1C
CAS データベース: 6575 · 6575-13-9(CAS DataBase Reference)

化学的性質

化学的特性beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

ridadr: 3439
hs_code: 29269095
risk_code: 20/21/22
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 36/37/39-26
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物

化学と産業

応用分野

使用The presence of the cyano group imparts notable chemical reactivity, making 2,6-DIMETHYLBENZONITRILE useful in various organic synthesis applications, including the production of pharmaceuticals and agrochemicals.