2,3-ジメチル安息香酸

2,3-Dimethylbenzoic acid

HCID 11782
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基本情報

CAS
603-79-2
標準SMILES
Cc1cccc(C(=O)O)c1C
InChIKey
RIZUCYSQUWMQLX-UHFFFAOYSA-N
分子式
C9H10O2
平均分子量
150.17 g/mol
単同位体質量
150.06807956

概要

2,3-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.

名称と識別子

優先名称
2,3-Dimethylbenzoic acid
IUPAC
2,3-dimethylbenzoic acid
現地名
2,3-ジメチル安息香酸
英語名
2,3-Dimethylbenzoic acid
分子式
C9H10O2
分子量
150.17

名称と別名

2,3-DIMETHYLBENZOIC ACID603-79-2Hemellitic acidBenzoic acid, 2,3-dimethyl-7IRP8CA267NSC-407533CHEBI:64823DTXSID50209061RefChem:81851DTXCID70131552210-058-0MFCD00002479
名称をさらに表示
2,3-ジメチル安息香酸ヘメリト酸vic-o-キシリル酸ヘメリット酸ヘメリチン酸ヘメリチル酸o-キシレン-3-カルボン酸2,3‐ジメチル安息香酸hemelliticacidRARECHEM AL BO 0357vic.-o-xylylic acid2,3-dimethylbenzoate2,3-dimethyl-benzoicaciO-XYLENE-3-CARBOXYLIC ACIDBenzoicacid, 2,3-dimethyl-2,3-DimethylbenzoicAcid>
2,3-DiMethyl-Benzoic AcidDexmedetomidine Impurity 162,3-dimethylbenzenecarboxylic acid2,3-DimethylbenzoicacidEINECS 210-058-0Medetomidine Impurity 122,3-dimethyl benzoic acidNSC 407533

データベース識別子

CAS
603-79-2
PubChem CID
11782
DTXSID
DTXSID50209061
ChEBI
CHEBI:64823
UNII
7IRP8CA267
EC Number
210-058-0
Nikkaji
J6.812H

物性

構造計算による物性

XLogP
2.8
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
1
重原子数
11

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点
144 · 144-146 °C (lit.)
沸点
271.51 °C · 271.51°C (estimate)
比重(密度)
1.0937 · 1.0937 (estimate)
屈折率
1.5188 · 1.5188 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
外見
powder to crystal

化学的性質

化学的特性white to light yellow crystal 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
3
rtecs
DG8734000
hs_code
29163990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-36/37/39-22

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2,3-Dimethylbenzoic Acid is used as a reagent in the synthesis of pyridyl benzamides as inhibitors for the kinetoplastid Trypanosoma brucei. 2,3-Dimethylbenzoic Acid is also used as a reagent in the synthesis of 2,3-Dihydro-1H-isoindole-4-carboxylic Acid (D450070) which is a reagent used in the synthesis of aminoalkylbenzoic acid derivatives for the treatment of faintness attacks, hypokinesia, cranial disorders, neurodegenerative disorders, depression, anxiety, neuropathic pain, neuropathological disorders and sleep disorders.

一般的な説明2,3-Dimethylbenzoic acid shows high binding affinity with antenna-specific odorant-binding protein of the alfalfa plant bug, Adelphocoris lineolatus.

調製方法

純化方法Crystallise the acid from EtOH. It is volatile in steam. The amide has m 156o (from H2O). [Beilstein 9 H 531, 9 III 2434, 9 IV 1797.]

上流・下流製品情報

サプライヤー100 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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

補足説明

定義ChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3.

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