3-メチルサリチル酸メチル

Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

HCID 31835

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基本情報

CAS: 23287-26-5
標準SMILES: COC(=O)c1cccc(C)c1O
InChIKey: SUHLUMKZPUMAFP-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester
IUPAC: methyl 2-hydroxy-3-methylbenzoate
現地名: 3-メチルサリチル酸メチル
英語名: Methyl 2-hydroxy-3-methylbenzoate
分子式: C9H10O3
分子量: 166.17

名称と別名

Methyl 2-hydroxy-3-methylbenzoateMETHYL 3-METHYLSALICYLATEMethyl o-cresotinateBenzoic acid, 2-hydroxy-3-methyl-, methyl esterEINECS 245-557-26N2H1LOP9KNSC 165638BRN 2413202UNII-6N2H1LOP9KNSC-165638DTXSID10668694-10-00-00602 (Beilstein Handbook Reference)

名称をさらに表示

2-ヒドロキシ-3-メチル安息香酸メチルo-クレソチン酸メチル3-メチルサリチル酸メチルメチルo-クレソチナートlevegalptMethyl o-cresotateRARECHEM AL BF 0711TIMTEC-BB SBB007735Methyl-3-methylsalicylatMethyl3-MethylSalicyclate2,3-cresoticacid,methylestero-Cresotic acid, methyl ester

Methyl ester of 2-hydroxy-3-methylbenzoic acidMETHYL SALICYLATE IMPURITY I [EP IMPURITY]METHYL SALICYLATE IMPURITY I (EP IMPURITY)RefChem:118360DTXCID1036836245-557-2SUHLUMKZPUMAFP-UHFFFAOYSA-N23287-26-5

データベース識別子

CAS: 23287-26-5
PubChem CID: 31835
DTXSID: DTXSID1066869
ChEMBL: CHEMBL2260708
UNII: 6N2H1LOP9K
EC Number: 245-557-2
Nikkaji: J76.335G

物性

構造計算による物性

XLogP: 3.2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 28 · 28-30°C
沸点: 234 · 234-236°C
比重(密度): 1.1683 · 1.1683
屈折率: 1.5354 · 1.5354 (estimate)
闪点: 234 · 234-236°C
貯蔵温度: Refrigerator, under inert atmosphere
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 10.1 · 10.10±0.10(Predicted)
外見: 油
色: 薄茶～茶
水溶解度: エタノール、固定油、プロピレングリコールに可溶。水に不溶。
CAS データベース: 23287 · 23287-26-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzoic acid, 2-hydroxy-3-methyl-, methyl ester (23287-26-5)

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

tsca: TSCA listed
hs_code: 38220090
risk_code: 36/37/38
safety_code: 26-36/37/39-37

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-hydroxy-3-methyl-, methyl ester: INACTIVE

応用分野 · 1 件

使用Methyl 2-hydroxy-3-methylbenzoate, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an important organic intermediate. Some other applications include it is used to produce other chemicals. For example, it is used to produce 2-(2-Hydroxy-3-methyl-phenyl)-propan-2-ol. The reaction occurs with reagent Tetrahydrofuran.