3-クロロ-2-ニトロアニリン

3-Chloro-2-nitroaniline

HCID 101068CAS 59483-54-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1cccc(Cl)c1[N+](=O)[O-]
InChIKey: YADOEPHJIBKBCN-UHFFFAOYSA-N
分子式: C6H5ClN2O2
平均分子量: 172.57 g/mol
単同位体質量: 172.0039551

名称と識別子

優先名称: 3-Chloro-2-nitroaniline
IUPAC: 3-chloro-2-nitroaniline
現地名: 3-クロロ-2-ニトロアニリン
英語名: 3-Chloro-2-nitroaniline
分子式: C6H5ClN2O2
分子量: 172.57

名称と別名

3-Chloro-2-nitroaniline59483-54-4EINECS 261-782-9DTXSID80208183RefChem:499815DTXCID00130674261-782-9MFCD013178033-chloro-2-nitro-aniline3-chloro-2-nitro-phenylamine3-chloro-2-nitrophenylaminesalzsaure Nitroanilin

名称をさらに表示

3-クロロ-2-ニトロアニリンTIMTEC-BB SBB0086172-Nitro-3-chloroaniline3-Chloro-2-nitroaniline 98%2-Amino-6-chloronitrobenzene3-Chloro-2-nitroaniline, 95+%Benzenamine, 3-chloro-2-nitro-3-Chloro-2-nitroaniline, CAS 59483-54-43-Chloro-2-nitroaniline ISO 9001：2015 REACH

3-Chloro 2-nitroaniline3-Chloro-2-nitro anilineSCHEMBL203912SCHEMBL8002511SBB008617AKOS005259837AC-3731CS-W004730

データベース識別子

CAS: 59483-54-4
PubChem CID: 101068
DTXSID: DTXSID80208183
EC Number: 261-782-9
Nikkaji: J140.780E

物性

構造計算による物性

XLogP: 2.2
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: 11
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 107 · 107-108°C
沸点: 327.1 · 327.1±22.0 °C(Predicted)
比重(密度): 1.494 · 1.494±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): -1.29 · -1.29±0.10(Predicted)
InChI: InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2
InChIKey: YADOEPHJIBKBCN-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(Cl)=C1[N+]([O-])=O
CAS データベース: 59483 · 59483-54-4(CAS DataBase Reference)

化学的性質

化学的特性red powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.