2,4-ジメトキシベンゾニトリル

2,4-Dimethoxybenzonitrile

HCID 77750CAS 4107-65-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C#N)c(OC)c1
InChIKey: RYRZSQQELLQCMZ-UHFFFAOYSA-N
分子式: C9H9NO2
平均分子量: 163.17 g/mol
単同位体質量: 163.06332853

名称と識別子

優先名称: 2,4-Dimethoxybenzonitrile
IUPAC: 2,4-dimethoxybenzonitrile
現地名: 2,4-ジメトキシベンゾニトリル
英語名: 2,4-Dimethoxybenzonitrile
分子式: C9H9NO2
分子量: 163.17

名称と別名

2,4-Dimethoxybenzonitrile4107-65-7EINECS 223-886-2DTXSID00194034NSC 27020RefChem:443697DTXCID10116525223-886-2Benzonitrile, 2,4-dimethoxy-MFCD000017862,4-dimethoxy-benzonitrileUNII-WVW39ZC2HT

名称をさらに表示

2,4-ジメトキシベンゾニトリル２·４ジメトキシベンゾニトリル2,4-Dimethoxybenzoni2,4 methoxybenzonitrile2,4 Dimethoxybenxonitrile2,4-Dimethoxybenzonitrile,99%

4-Cyano-3-methoxyanisoleWVW39ZC2HT1-Cyano-2,4-dimethoxybenzeneSCHEMBL16089002,4-dimethoxybenzenecarbonitrile2,4-Dimethoxybenzonitrile, 99%CK2128NSC-27020

データベース識別子

CAS: 4107-65-7
PubChem CID: 77750
DTXSID: DTXSID00194034
UNII: WVW39ZC2HT
EC Number: 223-886-2
Nikkaji: J126.358G

物性

構造計算による物性

XLogP: 1.8
極性表面積: 42.3 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: 2
重原子数: 12
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 93 · 93-94 °C (lit.)
沸点: 290.25 °C · 290.25°C (rough estimate)
比重(密度): 1.2021 · 1.2021 (rough estimate)
屈折率: 1.53 · 1.5300 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
色: 白色～やや黄色
BRN: 1950512 · 1950512
InChI: InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
InChIKey: RYRZSQQELLQCMZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(OC)C=C1OC
CAS データベース: 4107 · 4107-65-7(CAS DataBase Reference)

化学的性質

化学的特性white to slightly yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 45 reports by companies from 5 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-36/37
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids