4-ニトロフェノキシ酢酸

(4-Nitrophenoxy)acetic acid

HCID 15720CAS 1798-11-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)COc1ccc([N+](=O)[O-])cc1
InChIKey: AVDLFIONKHGQAP-UHFFFAOYSA-N
分子式: C8H7NO5
平均分子量: 197.14 g/mol
単同位体質量: 197.03242232

名称と識別子

優先名称: (4-Nitrophenoxy)acetic acid
IUPAC: 2-(4-nitrophenoxy)acetic acid
現地名: 4-ニトロフェノキシ酢酸
英語名: 4-Nitrophenoxyacetic acid
分子式: C8H7NO5
分子量: 197.14

名称と別名

1798-11-44-Nitrophenoxyacetic acid(4-Nitrophenoxy)acetic acidAcetic acid, (4-nitrophenoxy)-DTXSID3061978RefChem:69486DTXCID8035710217-283-3p-Nitrophenoxyacetic acidAcetic acid, 2-(4-nitrophenoxy)-(4-Nitro-phenoxy)-acetic acidMFCD00017030

名称をさらに表示

4-ニトロフェノキシ酢酸p-ニトロフェノキシ酢酸(4-ニトロフェノキシ)酢酸2-(4-ニトロフェノキシ)酢酸2-(4-NITROPHENOXY)ACETIC ACIDba2690AKOS BB/0038AKOS B000976AKOS BBS-00007601RARECHEM AL BO 0661TIMTEC-BB SBB000363ART-CHEM-BB B0009764-Nitrophenoxyessigsurep-nitrophenoxy-aceticaci

Ba 2690ACETIC ACID, p-NITROPHENOXY-EINECS 217-283-3NSC 166278BRN 20519702-(4-Nitrophenoxy)aceticacidAI3-526102-(4-Nitrophenoxy)-acetic acid

データベース識別子

CAS: 1798-11-4
PubChem CID: 15720
DTXSID: DTXSID3061978
ChEMBL: CHEMBL177045
EC Number: 217-283-3
Nikkaji: J54.955J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 92.4 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 216

物理化学的性質

融点: 182 · 182-188 °C
沸点: 334.23 °C · 334.23°C (rough estimate)
比重(密度): 1.5023 · 1.5023 (rough estimate)
屈折率: 1.57 · 1.5700 (estimate)
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 1 · pK1:2.893 (25°C)
色: MeOH または EtOH からのリーフレット
CAS データベース: 1798 · 1798-11-4(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, (4-nitrophenoxy)- (1798-11-4)

化学的性質

化学的特性yellow-beige crystalline powder

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 (66.7%): 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 3 reports by companies from 3 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.