2,6-Dimethylbenzoic acid (HCID 12439)

概要

2,6-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.

名称と識別子

優先名称: 2,6-Dimethylbenzoic acid
IUPAC: 2,6-dimethylbenzoic acid
現地名: 2,6-ジメチル安息香酸
英語名: 2,6-Dimethylbenzoic acid
分子式: C9H10O2
分子量: 150.17

名称と別名

2,6-DIMETHYLBENZOIC ACID632-46-2Benzoic acid, 2,6-dimethyl-2,6-Dimethylbenzoicacid2,6-DiMethyl-Benzoic AcidMFCD00002483Thiophanate Ethyl-d102,6-Dimethylbenzoic Acid-d62,6-dimethylbenzene carboxylic acid58310-17-1m-Xylene-2-carboxylic Acid2,6-dimethyl benzoic acid

名称をさらに表示

2,6-ジメチル安息香酸m-キシレン-2-カルボン酸2,6‐ジメチル安息香酸2,6-DiMethybenzoic acidVIC-M-XYLYLIC ACIDRARECHEM AL BO 0401TIMTEC-BB SBB0078812,6-dimethyl-benzoicaci2,6－dimetnylbenzoic acid2,6-DimethylbenzoicAcid>Benzoic acid, 2,6-dimethyl-

22KHJ5PY4KSCHEMBL355272SCHEMBL5021872-Carboxy-1,3-dimethylbenzeneSCHEMBL4278064SCHEMBL4730604CHEBI:64827DTXSID10212551

データベース識別子

CAS: 632-46-2
PubChem CID: 12439
DTXSID: DTXSID10212551
ChEBI: CHEBI:64827
UNII: 22KHJ5PY4K
EC Number: 211-177-0
Nikkaji: J83.361D

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
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
形式電荷: 0
複雑度: 144

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.21

物理化学的性質

融点: 114 · 114-116 °C (lit.)
沸点: 160 °C · 160 °C / 17mmHg
比重(密度): 1.0937 · 1.0937 (estimate)
屈折率: 1.5236 · 1.5236 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 3.362 · pKa: 3.362(25°C)
色: 白～淡いクリーム
BRN: 1863791 · 1863791
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C)C=CC=C1C
LogP: 2.21 · 2.210
CAS データベース: 632 · 632-46-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzoic acid, 2,6-dimethyl-(632-46-2)

化学的性質

化学的特性white to pale cream 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzoic acid, 2,6-dimethyl-: 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: DG8734010
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2,6-Dimethylbenzoic acid is a benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. And it is also a potential geothermal tracer.

一般的な説明Crystal structure of 2,6-dimethylbenzoic acid was studied by three-dimensional X-ray methods.

調製方法

純化方法Steam distil the acid, and crystallise it from EtOH or H2O (m 116.3-116.7o). The N-dimethylamide has m 62-63o (from Et2O). [Beilstein 9 H 531, 9 IV 1798.]