o-アニス酸
2-Methoxybenzoic acid
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基本情報
- CAS
579-75-9- 標準SMILES
COc1ccccc1C(=O)O- InChIKey
ILUJQPXNXACGAN-UHFFFAOYSA-N- 分子式
- C8H8O3
- 平均分子量
- 152.15 g/mol
- 単同位体質量
- 152.04734411
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補完中
- XLogP
- 1.6
- 極性表面積
- 46.5 Ų
- 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
1.59
1.62
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
5 mg/mL at 30 °C
soluble in boiling water, organic solvents
freely soluble (in ethanol)
Boiling Point
279.00 to 280.00 °C. @ 760.00 mm Hg
200 °C
Melting Point106 °C
Physical Description
White odorless powder; [Alfa Aesar MSDS]
Solid
white crystalline needles with practically no odour
物理化学的性質
- 融点
- 98 · 98-100 °C(lit.)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
Chemical: Benzoic acid, 2-methoxy-
REACH registered substance: o-anisic acid (EC: 209-447-8)
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
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
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 2-methoxy-: ACTIVE
応用分野
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
下流製品
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