CAS 1521-38-6 2,3-Dimethoxybenzoic acid (HCID 15204)

名称と識別子

優先名称: 2,3-Dimethoxybenzoic acid
IUPAC: 2,3-dimethoxybenzoic acid
現地名: 2,3-ジメトキシ安息香酸
英語名: 2,3-Dimethoxybenzoic acid
分子式: C9H10O4
分子量: 182.17

名称と別名

2,3-DIMETHOXYBENZOIC ACID1521-38-6o-Veratric acidBenzoic acid, 2,3-dimethoxy-EINECS 216-188-4CQT4BG868CNSC 406133BRN 2210858AI3-01432NSC-406133DTXSID201649564-10-00-01415 (Beilstein Handbook Reference)

名称をさらに表示

2,3-ジメトキシ安息香酸o-ベラトルム酸2,3‐ジメトキシ安息香酸AKOS 233-292-VERATRIC ACIDRARECHEM AL BO 00262,3-Dimethoxybenzoic3-DiMethoxybenzoic acid2,3-dimethoxy-benzoicaciDIMETHOXYBENZOIC ACID,2,3-

o-Veratric acid (6CI,7CI,8CI)RefChem:81801DTXCID5087447FODBVCSYJKNBLO-UHFFFAOYSA-NInChI=1/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11MFCD000024322,3-dimethoxy-benzoic acidSCHEMBL152563

データベース識別子

CAS: 1521-38-6
PubChem CID: 15204
DTXSID: DTXSID20164956
ChEMBL: CHEMBL450128
UNII: CQT4BG868C
EC Number: 216-188-4
Nikkaji: J148.046D

物性

構造計算による物性

XLogP: 1.7
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 180

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP1.94

物理化学的性質

融点: 120 · 120-122 °C (lit.)
沸点: 275.56 °C · 275.56°C (rough estimate)
比重(密度): 1.2481 · 1.2481 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 5.31 g/l · 5.310g/l 微溶性
外見: 微結晶性粉末
酸解離定数(Pka): 3.97 · 3.97±0.10(Predicted)
色: ライトベージュ
水溶解度: わずかに溶ける
BRN: 2210858 · 2210858
InChI: InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey: FODBVCSYJKNBLO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC)=C1OC
LogP: 0.907 · 0.907 (est)
CAS データベース: 1521 · 1521-38-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3-Dimethoxybenzoic acid(1521-38-6)

化学的性質

化学的特性LIGHT BEIGE FINE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 2,3-dimethoxy-

Benzoic acid, 2,3-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: DG8598700
毒性: mouse,LD50,intraperitoneal,> 800mg/kg (800mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976.
hs_code: 29189090
risk_code: 36/37/38
化審法: (3)-1645
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2,3-Dimethoxybenzoic acid is widely used as an intermediate in organic synthesis, its methoxy-substituted aromatic ring enables selective functionalization, making it useful in the preparation of more complex aromatic and heterocyclic derivatives. In addition, it is applied in material science research for the development of functionalized polymers and organic electronic materials, where its structural and electronic properties can influence conductivity, stability, and overall material performance.