3,4-ビス(ブロモメチル)安息香酸メチル

Methyl 3,4-bis(bromomethyl)benzoate

HCID 2736819

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 20896-23-5
標準SMILES: COC(=O)c1ccc(CBr)c(CBr)c1
InChIKey: PZOQMRZOUBBQFO-UHFFFAOYSA-N
分子式: C10H10Br2O2
平均分子量: 321.99 g/mol
単同位体質量: 319.90475376

名称と識別子

優先名称: Methyl 3,4-bis(bromomethyl)benzoate
IUPAC: methyl 3,4-bis(bromomethyl)benzoate
現地名: 3,4-ビス(ブロモメチル)安息香酸メチル
英語名: METHYL 3,4-BIS(BROMOMETHYL)BENZOATE
分子式: C10H10Br2O2
分子量: 321.99

名称と別名

methyl 3,4-bis(bromomethyl)benzoate20896-23-5DTXSID40371625RefChem:354520DTXCID60322659Benzoic acid, 3,4-bis(bromomethyl)-, methyl esterMFCD00219865methyl 3,4-bis-(bromomethyl)benzoateSCHEMBL1028046SCHEMBL29559628PZOQMRZOUBBQFO-UHFFFAOYSA-NAKOS002254645

名称をさらに表示

3,4-ビス(ブロモメチル)安息香酸メチルBUTTPARK 33\04-36SALOR-INT L158194-1EAMethyl 3,4-bis(bromomethyl)ethyl 3,4-bis(bromomethyl)benzoatemethyl 3,4-di(bromomethyl)benzoateMethyl3,4-bis(bromomethyl)benzoate97%

PS-9916SY122832CS-0037224ST502105553,4-bis-bromomethyl-benzoic acid methyl esterF017294

データベース識別子

CAS: 20896-23-5
PubChem CID: 2736819
DTXSID: DTXSID40371625
EC Number: 673-066-7

物性

構造計算による物性

XLogP: 2.9
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 197

物理化学的性質

沸点: 369.5 · 369.5±42.0 °C(Predicted)
比重(密度): 1.728 · 1.728±0.06 g/cm3(Predicted)
外見: crystalline powder
色: White

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39

化学と産業

応用分野

使用Methyl 3,4-bis(bromomethyl)benzoate is a reagent used in the preparation of sulfones through oxidation of 1,3-dihydrobenzo[c]thiophenes. Also is used in the synthesis of potent histone deacetylase inhibitors.