4-アミノ-2-メトキシベンゾニトリル

4-Amino-2-methoxybenzonitrile

HCID 232735

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7251-09-4
標準SMILES: COc1cc(N)ccc1C#N
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
分子式: C8H8N2O
平均分子量: 148.16 g/mol
単同位体質量: 148.06366288

名称と識別子

優先名称: 4-Amino-2-methoxybenzonitrile
IUPAC: 4-amino-2-methoxybenzonitrile
現地名: 4-アミノ-2-メトキシベンゾニトリル
英語名: 4-Amino-2-methoxy-benzonitrile
分子式: C8H8N2O
分子量: 148.16

名称と別名

4-amino-2-methoxybenzonitrileDTXSID20283237RefChem:517668DTXCID00234388808-039-27251-09-4MFCD090273034-Amino-2-methoxy-benzonitrile4-Cyano-3-methoxyaniline4-amino-2-(methyloxy)benzonitrileBenzonitrile, 4-amino-2-methoxy-5-Amino-2-cyanoanisole

名称をさらに表示

4-アミノ-2-メトキシベンゾニトリル4-シアノ-3-メトキシアニリン5-アミノ-2-シアノアニソールNSC 306144-Amino-2-methoxybenzonitrile >

NSC306143-methoxy-4-cyanoanilineSCHEMBL1642615NSC-30614CS-W006863EN300-1238054Benzonitrile,4-amino-2-methoxy-KTDRJLRJAHBQDQ-UHFFFAOYSA-N

データベース識別子

CAS: 7251-09-4
PubChem CID: 232735
DTXSID: DTXSID20283237
EC Number: 808-039-2

物性

構造計算による物性

XLogP: 1.7
極性表面積: 59 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 102 ℃ · 102℃
沸点: 351.2 · 351.2±27.0 °C(Predicted)
比重(密度): 1.17 · 1.17±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 1.3 · 1.30±0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C8H8N2O/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,10H2,1H3
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N)C=C1OC

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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 2 reports by companies from 2 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.