1,4-ジヒドロ-2-メチル安息香酸

1,4-Dihydro-2-methylbenzoic acid

HCID 564581

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 55886-48-1
標準SMILES: CC1=CCC=CC1C(=O)O
InChIKey: GYUSHSKDGRZQOB-UHFFFAOYSA-N
分子式: C8H10O2
平均分子量: 138.16 g/mol
単同位体質量: 138.06807956

名称と識別子

優先名称: 1,4-Dihydro-2-methylbenzoic acid
IUPAC: 2-methylcyclohexa-2,5-diene-1-carboxylic acid
現地名: 1,4-ジヒドロ-2-メチル安息香酸
英語名: 1,4-DIHYDRO-2-METHYLBENZOIC ACID
分子式: C8H10O2
分子量: 138.16

名称と別名

1,4-Dihydro-2-methylbenzoic acid55886-48-1DTXSID60340419RefChem:73262DTXCID30291500622-940-6GYUSHSKDGRZQOB-UHFFFAOYSA-N2-methylcyclohexa-2,5-diene-1-carboxylic acid2-Methylcyclohexa-2,5-dienecarboxylic acidSCHEMBL5946332-methyl-l,4-dihydrobenzoic acid2-methyl-1,4-dihydrobenzoic acid

名称をさらに表示

1,4-ジヒドロ-2-メチル安息香酸2-メチルシクロヘキサ-2,5-ジエン-1-カルボン酸2-メチル-2,5-シクロヘキサジエン-1-カルボン酸Dihydro-2-Methylbenzoic1,4-Dihydro-o-toluic acid (COOH=1)1,4-Dihydro-2-methylbenzoic acid, GC 95%2-Methyl-2,5-cyclohexadiene-1-carboxylic acid2,5-Cyclohexadiene-1-carboxylic acid, 2-methyl-

AKOS0062212391,4-Dihydro-2-methylbenzoic acid, 95%2-Methylcyclohexa-2,5-dienecarboxylicacidDB-0528152-Methyl-2,5-cyclohexadiene-1-carboxylic acid #

データベース識別子

CAS: 55886-48-1
PubChem CID: 564581
DTXSID: DTXSID60340419
EC Number: 622-940-6
Nikkaji: J578.955I

物性

構造計算による物性

XLogP: 1.3
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: 10
形式電荷: 0
複雑度: 201

物理化学的性質

融点: 73 · 73-75 °C (lit.)
沸点: 253.6 · 253.6±29.0 °C(Predicted)
比重(密度): 1.12 · 1.120±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.87 · 3.87±0.40(Predicted)
InChI: 1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10)
InChIKey: GYUSHSKDGRZQOB-UHFFFAOYSA-N
SMILES: CC1=CCC=CC1C(O)=O

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 39 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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

応用分野

用途有機合成原料。

一般的な説明Reaction between benzophenone and 1,4-dihydro-2-methylbenzoic acid was studied by combination of steady-state photolysis, laser flash photolysis and photochemically induced dynamic nuclear polarization.

サプライヤー21 社

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

Syntechem Co.,Ltd[email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

化合物ノート

読み込み中…