CAS 63435-16-5 Benzoic acid, 4-amino-3-hydroxy-, methyl ester (HCID 7020619)

基本情報

CAS: 63435-16-5
標準SMILES: COC(=O)c1ccc(N)c(O)c1
InChIKey: OCZXDVNSNDITBS-UHFFFAOYSA-N
分子式: C8H9NO3
平均分子量: 167.16 g/mol
単同位体質量: 167.05824315

名称と識別子

優先名称: Benzoic acid, 4-amino-3-hydroxy-, methyl ester
IUPAC: methyl 4-amino-3-hydroxybenzoate
現地名: 4-アミノ-3-ヒドロキシ安息香酸メチル
英語名: Methyl 4-amino-3-hydroxybenzoate
分子式: C8H9NO3
分子量: 167.16

名称と別名

63435-16-5Benzoic acid, 4-amino-3-hydroxy-, methyl esterRefChem:118449919-647-3Methyl 4-amino-3-hydroxybenzoateMFCD00017093Methyl 4-amino-3-hydroxybenzenecarboxylate4-amino-3-hydroxybenzoic acid methyl estermethyl 3-hydroxy-4-aminobenzoatemethyl 4-amino-3-hydroxy-benzoate4-Amino-3-hydroxy-benzoic acid methyl esterMETHYL-4-AMINO-3-HYDROXYBENZOATE

名称をさらに表示

3-ヒドロキシ-4-アミノ安息香酸メチル4-アミノ-3-ヒドロキシ安息香酸メチル4-アミノ-3-ヒドロキシベンゼンカルボン酸メチルメチル 4-アミノ-3-ヒドロキシベンゾアートV RMETHYL-3-HYDROXY-4-AMINOBENZOATE4-AMINO-3-HYDROXYBENZOIC ACID ETHYL ESTER3-HYDROXY-4-AMINOBENZOIC ACID ETHYL ESTER3-Hydroxy-4-aminobenzoic acid methyl ester63435-16-5 Methyl 4-amino-3-hydroxybenzoate3-HYDROXY-4-AMINOBENZOIC ACID ETHYL ESTER 97%

Methyl4-amino-3-hydroxybenzoateFT8RE296RTSCHEMBL140666SCHEMBL18980282-amino-5-methoxycarbonylphenol5-Methoxycarbonyl-2-aminophenolMethyl3-hydroxy-4-aminobenzoateSCHEMBL29433281

データベース識別子

CAS: 63435-16-5
PubChem CID: 7020619
DTXSID: DTXSID801246249
UNII: FT8RE296RT
EC Number: 801-973-1、919-647-3
Nikkaji: J267.395I

物性

構造計算による物性

XLogP: 1.8
極性表面積: 72.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 172

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionSolid; [Acros Organics MSDS]

物理化学的性質

融点: 120 · 120-122°C
沸点: 364.5 · 364.5±27.0 °C(Predicted)
比重(密度): 1.305 · 1.305±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: solid
酸解離定数(Pka): 8.94 · 8.94±0.10(Predicted)
色: Brown
BRN: 608716 · 608716
InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3
InChIKey: OCZXDVNSNDITBS-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(N)C(O)=C1
CAS データベース: 63435 · 63435-16-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Hazards SummaryAn irritant; Harmful by ingestion, inhalation, and skin absorption; [Acros Organics MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (25%)

安全データ

wgk: 3
hs_code: 2922500090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Methyl 4-amino-3-hydroxybenzoate is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.