3-アミノ-4-クロロ安息香酸メチル

Methyl 3-Amino-4-chlorobenzoate

HCID 593055

ノート反応

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基本情報

CAS: 40872-87-5
標準SMILES: COC(=O)c1ccc(Cl)c(N)c1
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
分子式: C8H8ClNO2
平均分子量: 185.61 g/mol
単同位体質量: 185.0243562

名称と識別子

優先名称: Methyl 3-Amino-4-chlorobenzoate
IUPAC: methyl 3-amino-4-chlorobenzoate
現地名: 3-アミノ-4-クロロ安息香酸メチル
英語名: Methyl 3-amino-4-chlorobenzoate
分子式: C8H8ClNO2
分子量: 185.61

名称と別名

Methyl 3-amino-4-chlorobenzoate40872-87-5DTXSID10343910RefChem:157440DTXCID40294986676-158-5LOCJPOYKBUUVKU-UHFFFAOYSA-N3-Amino-4-chlorobenzoic Acid Methyl EsterMFCD034705333-Amino-4-Chlorobenzoic Acid Methylesterbenzoic acid, 3-amino-4-chloro-, methyl estermethyl 3-amino-4-chloro-benzoate

名称をさらに表示

3-アミノ-4-クロロ安息香酸メチル3-アミノ-4-クロロ安息香酸メチル塩化物3-アミノ-4-クロロ-安息香酸メチルメチル 3-アミノ-4-クロロベンゾアートMethyl 3-Amino-4-chlorobenzeneMETHYL, 4-CHLORO-3-AMINOBENZOATEMethyl3-Amino-4-chlorobenzoate>3-amino-4-chloro-2-methylbenzoateAmino chlorobenzoic acid methyl esterMethyl 3-AMino-4-chlorobenzoate, 98.0%(GC&T

Intedanib Impurity 5METHYL3-AMINO-4-CHLOROBENZOATEGEW7YM92C4SCHEMBL51589IFLab1_001610SCHEMBL30391548Methyl 4-chloro-3-aminobenzoate2-Chloro-5-methoxycarbonylaniline

データベース識別子

CAS: 40872-87-5
PubChem CID: 593055
DTXSID: DTXSID10343910
UNII: GEW7YM92C4
EC Number: 676-158-5
Nikkaji: J62.006H

物性

構造計算による物性

XLogP: 2.1
極性表面積: 52.3 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: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 83 °C · 83 °C
沸点: 292.1 · 292.1±20.0 °C(Predicted)
比重(密度): 1.311 · 1.311±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: crystalline powder
酸解離定数(Pka): 1.51 · 1.51±0.10(Predicted)
色: Pale lemon/gold
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C(N)=C1
CAS データベース: 40872 · 40872-87-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (60%): 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, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.；There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).；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.