2,5-Dimethylbenzoic acid (HCID 11892)

概要

2,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.

名称と識別子

優先名称: 2,5-Dimethylbenzoic acid
IUPAC: 2,5-dimethylbenzoic acid
現地名: 2,5-ジメチル安息香酸
英語名: 2,5-Dimethylbenzoic acid
分子式: C9H10O2
分子量: 150.17

名称と別名

2,5-DIMETHYLBENZOIC ACID610-72-0Benzoic acid, 2,5-dimethyl-Isoxylic acid2,5-DiMethyl-Benzoic Acid2-Carboxy-1,4-dimethylbenzeneRKE5PMK0H62,5-dimethylbenzenecarboxylic acidEINECS 210-235-2DTXSID2060591CHEBI:64825RefChem:444569

名称をさらに表示

2,5-ジメチル安息香酸イソキシル酸p-キシレン-2-カルボン酸2,5‐ジメチル安息香酸P-XYLYLIC ACIDTIMTEC-BB SBB008434RARECHEM AL BO 00342,5-dimethylbenzoateOTAVA-BB BB7019091163LABOTEST-BB LT011482772,5-dimethyl-benzoicaci

DTXCID7042938210-235-22,5-Dimethyl benzoic acidMFCD000024822,5-Dimethylbenzoicacidp-Xylene-2-carboxylic AcidUNII-RKE5PMK0H62-Carboxy-1,4-dimethylbenzene; Isoxylic Acid; 2,5-Dimethyl-benzoic Acid;

データベース識別子

CAS: 610-72-0
PubChem CID: 11892
DTXSID: DTXSID2060591
ChEBI: CHEBI:64825
UNII: RKE5PMK0H6
EC Number: 210-235-2
Nikkaji: J99.992J

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: 154

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: 132 · 132-134 °C (lit.)
沸点: 268 °C · 268 °C (lit.)
比重(密度): 1 · 1,069 g/cm3
屈折率: 1.5188 · 1.5188 (estimate)
闪点: 268 °C · 268°C subl.
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 溶解度 - メタノールでわずかに濁る。
酸解離定数(Pka): 3.99 · pKa: 3.990(25°C)
外見: 結晶性粉末
色: ホワイトからオフホワイト
水溶解度: 0.18 g/L · 0.18g/L(25℃)
BRN: 971588 · 971588
InChI: 1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: XZRHNAFEYMSXRG-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(c1)C(O)=O
CAS データベース: 610 · 610-72-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzoic acid, 2,5-dimethyl-(610-72-0)
EPAの化学物質情報: 2 · Benzoic acid, 2,5-dimethyl- (610-72-0)

化学的性質

化学的特性white to off-white 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2,5-dimethyl-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of [24]paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.

一般的な説明2,5-Dimethylbenzoic acid is a metabolite of pseudocumene (1,2,4-trimethylbenzene).