4,5-ジクロロ-2-ニトロアニリン

4,5-Dichloro-2-nitroaniline

HCID 81149

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 6641-64-1
標準SMILES: Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N
分子式: C6H4Cl2N2O2
平均分子量: 207.01 g/mol
単同位体質量: 205.96498273

名称と識別子

優先名称: 4,5-Dichloro-2-nitroaniline
IUPAC: 4,5-dichloro-2-nitroaniline
現地名: 4,5-ジクロロ-2-ニトロアニリン
英語名: 4,5-Dichloro-2-nitroaniline
分子式: C6H4Cl2N2O2
分子量: 207.01

名称と別名

4,5-Dichloro-2-nitroaniline6641-64-13,4-Dichloro-6-nitroanilineBenzenamine, 4,5-dichloro-2-nitro-2-nitro-4,5-dichloroaniline3I0G2ADU1L1-Amino-4,5-dichloro-2-nitrobenzeneEINECS 229-657-3NSC-17012DTXSID0073376NSC 17012ANILINE, 4,5-DICHLORO-2-NITRO-

名称をさらに表示

2-ニトロ-4,5-ジクロロアニリン2-ニトロ-4,5-ジクロロベンゼンアミン4,5-ジクロロ-2-ニトロアニリンTIMTEC-BB SBB003477Maribavir Impurity 584,5-Dichlor-2-nitroanilin4,5-dichloro-2-niotroaniline4,5-Dichloro-2-nitroaniline>2-Nitro-4,5-dichlorobenzenamine

RefChem:507668DTXCID6044808229-657-3InChI=1/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9HMFCD000077704,5-DICHLORO-2-NITROBENZENAMINE4,5-dichloro-2-nitro-aniline4.5-Dichloro-2-nitroaniline

データベース識別子

CAS: 6641-64-1
PubChem CID: 81149
DTXSID: DTXSID0073376
ChEMBL: CHEMBL4451591
UNII: 3I0G2ADU1L
EC Number: 229-657-3
Nikkaji: J81.261G

物性

構造計算による物性

XLogP: 2.7
極性表面積: 71.8 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: 0
重原子数: 12
形式電荷: 0
複雑度: 185

物理化学的性質

融点: 177 · 177-179 °C (lit.)
沸点: 347.1 · 347.1±37.0 °C(Predicted)
比重(密度): 1.624 · 1.624±0.06 g/cm3(Predicted)
蒸気圧: 0.199 Pa · 0.199Pa at 78.175℃
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: powder to crystal
酸解離定数(Pka): -2.24 · -2.24±0.25(Predicted)
色: Light yellow to Brown
水溶解度: 60.3 mg/L · 60.3mg/L at 25℃
InChI: InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N
SMILES: C1(N)=CC(Cl)=C(Cl)C=C1[N+]([O-])=O
LogP: 3.31 at · 3.31 at 25℃
CAS データベース: 6641 · 6641-64-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4,5-Dichloro-2-nitroaniline(6641-64-1)
EPAの化学物質情報: 4 · 4,5-Dichloro-2-nitroaniline (6641-64-1)

化学的性質

化学的特性Brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (83.7%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 08-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20509

Hazard Classes and CategoriesAcute Tox. 2 (83.7%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29214200
risk_code: 20/21/22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-37/39-36/37/39-22
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 1 DermalAcute Tox. 2 InhalationAcute Tox. 2 OralAquatic Chronic 2STOT RE 2
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials