2-Methoxybenzoic acid (HCID 11370)

概要

O-methylsalicylic acid is a methoxybenzoic acid that is the methyl ether of salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a conjugate acid of an O-methylsalicylate.

名称と識別子

優先名称: 2-Methoxybenzoic acid
IUPAC: 2-methoxybenzoic acid
現地名: o-アニス酸
英語名: o-Anisic acid
分子式: C8H8O3
分子量: 152.15

名称と別名

2-METHOXYBENZOIC ACIDo-Anisic acid579-75-9O-Methylsalicylic acido-Methoxybenzoic acidBenzoic acid, 2-methoxy-2-Anisic acidSalicylic acid methyl ether49WA6Z7GZACHEBI:421840NSC-3778DTXSID3060376

名称をさらに表示

o-アニス酸2-メトキシベンゼンカルボン酸o-メトキシ安息香酸サリチル酸メチルエーテル2-メトキシ安息香酸O‐アニス酸2-アニス酸2-methoxybenzoic2-methoxy-benzoicacio-anisicNSC 3778FEMA 3943o-Anissureo-Anisc Acid

FEMA NO. 3943RefChem:87897DTXCID6042282209-447-8529-75-92-Methoxy-benzoic acidMFCD00002431O-Methoxy benzoic acid

データベース識別子

CAS: 579-75-9
PubChem CID: 11370
DTXSID: DTXSID3060376
ChEMBL: CHEMBL192311
ChEBI: CHEBI:421840
UNII: 49WA6Z7GZA
EC Number: 209-447-8
Nikkaji: J7.431D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 46.5 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: 11
形式電荷: 0
複雑度: 144

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP · 2 件

1.59

1.62

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Solubility · 3 件

5 mg/mL at 30 °C

soluble in boiling water, organic solvents

freely soluble (in ethanol)

Boiling Point · 2 件

279.00 to 280.00 °C. @ 760.00 mm Hg

200 °C

物理化学的性質

融点: 98 · 98-100 °C(lit.)
沸点: 200 °C · 200°C
比重(密度): 1.2143 · 1.2143 (rough estimate)
蒸気圧: 0.002 Pa · 0.002Pa at 25℃
屈折率: 1.4945 · 1.4945 (estimate)
FEMA: 3943 · 3943 | 2-METHOXYBENZOIC ACID
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 5 g/リットル · 5g/リットル
外見: 結晶性粉末
酸解離定数(Pka): 4.09 · 4.09±0.10(Predicted)
色: ホワイトからオフホワイト
臭い (Odor): 無臭
水溶解度: 4.2 g/L · 4.2g/L(25℃)
JECFA Number: 881 · 881
BRN: 509929 · 509929
Henry's Law Constant: 2.5 · 2.5×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
InChI: 1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: ILUJQPXNXACGAN-UHFFFAOYSA-N
SMILES: COc1ccccc1C(O)=O
LogP: 2.046 at · 2.046 at 25℃
CAS データベース: 579 · 579-75-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzoic acid, 2-methoxy-(579-75-9)
EPAの化学物質情報: 2 · Benzoic acid, 2-methoxy- (579-75-9)

化学的性質

化学的特性White to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.6% (2 of 127) of reports.

Warning

H315 (98.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 127 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 2-methoxy-

Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19224

Benzoic acid, 2-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards Summary · 1 件

Causes excitement and muscle contraction or spasticity in intravenous and intraperitoneal lethal-dose studies of rats (intravenous LDLo = 2,750 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See Benzoic acid. See Anisole.

Hazard Classes and CategoriesSkin Irrit. 2 (98.4%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: BZ4385000
hs_code: 29189090
化審法: (3)-1659
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 5 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 2-methoxy-: ACTIVE

応用分野 · 2 件

使用2-Methoxybenzoic Acid is used in the preparation of benzohydroxamic acids as potent and selective anti-hepatitis C virus (HCV) agents.

一般的な説明2-Methoxybenzoic acid was added as carbon supplement in the culture medium of Moraxella osloensis. Photophysics of 2-methoxybenzoic acid has been investigated using both the time-correlated single photon counting and the fluorescence up-conversion techniques.

上流・下流製品情報

上流原料

酢酸ナトリウム 3-メチルサリチル酸ジメチル硫酸

下流製品

2-メトキシベンゾイルクロリド 3-ヒドロキシキサントン 2-METHOXY-3-METHYLBENZOIC ACID 2-メトキシベンゾイル酢酸エチル 5-[4'-(ブロモメチル)-1,1'-ビフェニル-2-イル]-2-トリフェニルメチル-2H-テトラゾール 2-ブチル-4-クロロ-1-[(2′-シアノビフェニル-4-イル)メチル]-5-ヒドロキシメチル-1H-イミダゾール 2,4-ジブロモアニソール 2-メトキシベンジルアルコール O-アセチルサリチロイルクロリド N-(2-Chlorophenyl)-2-MethoxybenzaMide, 97%2,2′-ジメトキシジベンゾイルメタン 2-メトキシ安息香酸ペンチル

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補足説明

定義ChEBI: A methoxybenzoic acid that is the methyl ether of salicylic acid.

o-アニス酸

基本情報

概要