2-メチル-4-ニトロベンゾニトリル

2-Methyl-4-nitrobenzonitrile

HCID 4346367

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 89001-53-6
標準SMILES: Cc1cc([N+](=O)[O-])ccc1C#N
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
分子式: C8H6N2O2
平均分子量: 162.15 g/mol
単同位体質量: 162.04292744

名称と識別子

優先名称: 2-Methyl-4-nitrobenzonitrile
IUPAC: 2-methyl-4-nitrobenzonitrile
現地名: 2-メチル-4-ニトロベンゾニトリル
英語名: 2-METHYL-4-NITROBENZONITRILE 98
分子式: C8H6N2O2
分子量: 162.15

名称と別名

2-Methyl-4-nitrobenzonitrile89001-53-6DTXSID60402182RefChem:263417DTXCID90353037628-087-62-methyl-4-nitro-benzonitrileMFCD03095378Benzonitrile, 2-methyl-4-nitro-SCHEMBL12327892-methyl-4-nitrobenzenecarbonitrile2-Methyl-4-nitrobenzonitrile, 98%

名称をさらに表示

2-メチル-4-ニトロベンゾニトリル4-ニトロ-o-トルニトリル4-Cyano-3-methylnitrobenzene2-Methyl-4-nitrobenzenenitrile2-METHYL-4-NITROBENZONITRILE 982-Methyl-4-nitrobenzonitrile 98%4-NITRO-2-METHYLPHENYLACETONITRILE

CL8892AKOS015889429CS-W016119SB39652AC-26100AS-10271M2965EN300-79610

データベース識別子

CAS: 89001-53-6
PubChem CID: 4346367
DTXSID: DTXSID60402182
ChEMBL: CHEMBL2022893
EC Number: 628-087-6

物性

構造計算による物性

XLogP: 1.8
極性表面積: 69.6 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: 0
重原子数: 12
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 100 · 100-103 °C(lit.)
沸点: 329.6 · 329.6±30.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light yellow to Light orange
InChI: 1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1C#N)[N+]([O-])=O
CAS データベース: 89001 · 89001-53-6

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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.