3-メトキシサリチル酸

3-Methoxysalicylic acid

HCID 70140CAS 877-22-5
部分構造検索類似構造を探す

基本情報

標準SMILES
COc1cccc(C(=O)O)c1O
InChIKey
AUZQQIPZESHNMG-UHFFFAOYSA-N
分子式
C8H8O4
平均分子量
168.15 g/mol
単同位体質量
168.04225873

名称と識別子

優先名称
3-Methoxysalicylic acid
IUPAC
2-hydroxy-3-methoxybenzoic acid
現地名
3-メトキシサリチル酸
英語名
3-Methoxysalicylic acid
分子式
C8H8O4
分子量
168.15

名称と別名

3-Methoxysalicylic acid2-Hydroxy-3-methoxybenzoic acid877-22-5o-Vanillic acidm-Anisic acid, 2-hydroxy-3J31Y0E2IMNSC-134533NSC-408167CHEBI:68496DTXSID20236566RefChem:94666DTXCID50159057
名称をさらに表示
3-メトキシサリチル酸3-メトキシ-2-ヒドロキシ安息香酸2-ヒドロキシ-3-メトキシ安息香酸2バニリン酸o-バニリン酸グアヤコール-3-カルボン酸ortho-vanillic acid3-MethoxysaL2-VANILLIC ACIDRARECHEM AL BE 0033acideorthovanillique3-Methoxysalicylic a2-hydroxy-m-anisicaci3-methoxysalicylicaci
212-888-9Benzoic acid, 2-hydroxy-3-methoxy-Acide orthovanillique3-Hydroxy-m-anisic acidMFCD000024452-hydroxy-3-methoxy-benzoic acid2-Hydroxy-3-Methoxy Benzoic AcidWLN: QVR BQ CO1

データベース識別子

CAS
877-22-5
PubChem CID
70140
DTXSID
DTXSID20236566
ChEMBL
CHEMBL450441
ChEBI
CHEBI:68496
UNII
3J31Y0E2IM
EC Number
212-888-9
Nikkaji
J55.236D

物性

構造計算による物性

XLogP
1.9
極性表面積
66.8 Ų
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

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点
147 · 147-150 °C(lit.)
沸点
217.07 °C · 217.07°C (rough estimate)
比重(密度)
1.1816 · 1.1816 (rough estimate)
屈折率
1.4611 · 1.4611 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
DMSO（微量）、メタノール（微量）

化学的性質

化学的特性beige powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.；There are 5 notifications provided by 45 of 47 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.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；STOT SE 3 (93.6%)

法規制情報

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-

安全データ

wgk
3
rtecs
BZ4840000
hs_code
29189900
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-37/39-36

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用o-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

補足説明

定義ChEBI: 3-methoxysalicylic acid is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.

関連反応

9 件
反応記録を作成

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