(2,4-ジニトロフェニルチオ)酢酸

[(2,4-Dinitrophenyl)thio]acetic acid

HCID 60055CAS 32403-69-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: RDEPTRFZTKVALC-UHFFFAOYSA-N
分子式: C8H6N2O6S
平均分子量: 258.21 g/mol
単同位体質量: 257.99465691

名称と識別子

優先名称: [(2,4-Dinitrophenyl)thio]acetic acid
IUPAC: 2-(2,4-dinitrophenyl)sulfanylacetic acid
現地名: (2,4-ジニトロフェニルチオ)酢酸
英語名: 2-(2,4-Dinitro phenylthio) acetic acid
分子式: C8H6N2O6S
分子量: 258.21

名称と別名

32403-69-3[(2,4-dinitrophenyl)thio]acetic acid2-(2,4-dinitrophenyl)sulfanylacetic acidNSC1905772-[(2,4-dinitrophenyl)sulfanyl]acetic acidMFCD00442031NSC-1905772-((2,4-Dinitrophenyl)thio)acetic acidAcetic acid, [(2,4-dinitrophenyl)thio]-2-(2,4-dinitrophenylthio)acetic acidNCIStruc1_000907NCIStruc2_001902

名称をさらに表示

2-[(2,4-ジニトロフェニル)スルファニル]酢酸2-[(2,4-ジニトロフェニル)チオ]酢酸[(2,4-ジニトロフェニル)チオ]酢酸(2,4-ジニトロフェニルチオ)酢酸CHEMBRDG-BB 5482354IFLAB-BB F1209-0120TIMTEC-BB SBB0009642-(2,4-Dinitro phenylthio) acetic acidAcetic acid, 2-[(2,4-dinitrophenyl)thio]-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl4-(carboxymethylthio)-N,N'-dihydroxybenzene-1,3-diamine oxide4-(carboxymethylthio)-N,N'-dihydroxy-benzene-1,3-diamine oxide

C8H6N2O6SSCHEMBL396790CHEMBL1368142DTXSID90275649RDEPTRFZTKVALC-UHFFFAOYSA-NALBB-024869[(2,4-dinitrophenyl)thio]aceticacidCCG-38284

データベース識別子

CAS: 32403-69-3
PubChem CID: 60055
DTXSID: DTXSID90275649
ChEMBL: CHEMBL1368142
EC Number: 119-244-5
Nikkaji: J992.253I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 154 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 325

物理化学的性質

沸点: 462.3 · 462.3±45.0 °C(Predicted)
比重(密度): 1.66 · 1.66±0.1 g/cm3(Predicted)
酸解離定数(Pka): 2.52 · 2.52±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.