2-アミノ-3-ニトロ安息香酸

2-Amino-3-nitrobenzoic acid

HCID 219633CAS 606-18-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIKey: JJPIVRWTAGQTPQ-UHFFFAOYSA-N
分子式: C7H6N2O4
平均分子量: 182.13 g/mol
単同位体質量: 182.03275668

名称と識別子

優先名称: 2-Amino-3-nitrobenzoic acid
IUPAC: 2-amino-3-nitrobenzoic acid
現地名: 2-アミノ-3-ニトロ安息香酸
英語名: 2-Amino-3-nitrobenzoic acid
分子式: C7H6N2O4
分子量: 182.13

名称と別名

2-Amino-3-nitrobenzoic acid606-18-8Benzoic acid, 2-amino-3-nitro-DTXSID60277211RefChem:85142DTXCID60228369628-682-0JJPIVRWTAGQTPQ-UHFFFAOYSA-N3-nitroanthranilic acid2-Amino-3-nitro-benzoic acidMFCD000242612-Amino-3-nitrobenzoicacid

名称をさらに表示

3-ニトロアントラニル酸2-アミノ-3-ニトロ安息香酸NSC 11622-NH2-3-NO2-BABUTTPARK 76\07-052- amino-3-nitrobenzoic3-NitroanthranilicAcid>2-Amino-3-nitrobenzoicaci2-Ami-3-nitrobenzoic acid2-Animo-3-nitrobenzoic acid

2-amino-3-nitro benzoic acid2-Amino-3-nitrobenzoic acid, 96%STK331096AKOS005137910CS-W008611EN300-66604Z1065585446amino-3-nitrob

データベース識別子

CAS: 606-18-8
PubChem CID: 219633
DTXSID: DTXSID60277211
EC Number: 628-682-0
Nikkaji: J7.002E

物性

構造計算による物性

XLogP: 1.1
極性表面積: 109 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 207 · 207-211 °C
沸点: 315.51 °C · 315.51°C (rough estimate)
比重(密度): 1.558 · 1.5580
屈折率: 1.588 · 1.5880 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 4.2 · 4.20±0.20(Predicted)
外見: 個体
色: 黄色
主な用途: ペプチド合成
InChI: InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey: JJPIVRWTAGQTPQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1N
CAS データベース: 606 · 606-18-8(CAS DataBase Reference)

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): 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, 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 48 reports by companies from 6 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 (89.6%)；Skin Irrit. 2 (12.5%)；Eye Irrit. 2A (12.5%)；STOT SE 3 (12.5%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 22
hazard_code: Xn,Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 13 - Non Combustible Solids

化学と産業

上流・下流製品情報

上流原料

下流製品

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