4-クロロ-3-ニトロ安息香酸メチル

Methyl 4-chloro-3-nitrobenzoate

HCID 735797CAS 14719-83-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N
分子式: C8H6ClNO4
平均分子量: 215.59 g/mol
単同位体質量: 214.9985354

名称と識別子

優先名称: Methyl 4-chloro-3-nitrobenzoate
IUPAC: methyl 4-chloro-3-nitrobenzoate
現地名: 4-クロロ-3-ニトロ安息香酸メチル
英語名: Methyl 4-chloro-3-nitrobenzoate
分子式: C8H6ClNO4
分子量: 215.59

名称と別名

Methyl 4-chloro-3-nitrobenzoate14719-83-6XRTKWPWDSUNLHS-UHFFFAOYSA-DTXSID40352833RefChem:816342DTXCID10303897620-525-4InChI=1/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3Methyl 4-chloro-3-nitrobenzate4-Chloro-3-nitrobenzoic Acid Methyl EsterBenzoic acid, 4-chloro-3-nitro-, methyl esterMFCD00016989

名称をさらに表示

4-クロロ-3-ニトロ安息香酸メチル3-ニトロ-4-クロロ安息香酸メチル4-クロロ-3-ニトロ安息香酸メチル塩化物4-クロロ-3-ニトロ安息香酸メチル, 98%メチル 4-クロロ-3-ニトロベンゾアートBUTTPARK 97\04-24RARECHEM AL BF 0170Methyl 4-chloro-3-niOTAVA-BB BB0128620049Nintedanib impurities7METHYL-3-NITRO-4-CHLOROBENZOATE

Methyl 3-nitro-4-chlorobenzoatemethyl 4-chloro-3-nitro-benzoateNintedanib Impurity 37Intedanib Impurity 2H6A9MD9VBKSCHEMBL51755Methyl4-chloro-3-nitrobenzateCHEMBL5564706

データベース識別子

CAS: 14719-83-6
PubChem CID: 735797
DTXSID: DTXSID40352833
ChEMBL: CHEMBL5564706
UNII: H6A9MD9VBK
EC Number: 620-525-4
Nikkaji: J47.497E

物性

構造計算による物性

XLogP: 2.1
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 240

物理化学的性質

融点: 80 °C · 80 °C
沸点: 313.2 · 313.2±22.0 °C(Predicted)
比重(密度): 1.522 · 1.5220
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light yellow to Green
水溶解度: 水に溶ける。
BRN: 1643729 · 1643729
InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C([N+]([O-])=O)=C1
CAS データベース: 14719 · 14719-83-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): 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 47 reports by companies from 5 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.