2-(ブロモメチル)-3-ニトロ安息香酸メチル

Methyl 2-(bromomethyl)-3-nitrobenzoate

HCID 1487795CAS 98475-07-1

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc([N+](=O)[O-])c1CBr
InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N
分子式: C9H8BrNO4
平均分子量: 274.07 g/mol
単同位体質量: 272.96366984

名称と識別子

優先名称: Methyl 2-(bromomethyl)-3-nitrobenzoate
IUPAC: methyl 2-(bromomethyl)-3-nitrobenzoate
現地名: 2-(ブロモメチル)-3-ニトロ安息香酸メチル
英語名: Methyl 2-bromomethyl-3-nitrobenzoate
分子式: C9H8BrNO4
分子量: 274.07

名称と別名

98475-07-1Methyl 2-(bromomethyl)-3-nitrobenzoateBENZOIC ACID, 2-(BROMOMETHYL)-3-NITRO-, METHYL ESTERDTXSID90363373RefChem:813644DTXCID30314420619-354-8Methyl 2-bromomethyl-3-nitrobenzoate2-(Bromomethyl)-3-nitrobenzoic acid methyl esterMFCD04114315methyl 2-bromomethyl-3-nitro-benzoateMETHYL 2-(BROMOMETHYL)-3-NITROBENZENECARBOXYLATE

名称をさらに表示

2-(ブロモメチル)-3-ニトロ安息香酸メチル-3-nitrobenzoateMethyl 2-bromomethylLenalidomide Impurity 332-Bromomethyl-3-Nitrobenzoate2-Bromomethyl-3-nitro-benzoic acidMethyl 2- bromomethyl-3-nitrobezoateMETHYL-2-BROMOMETHYL-3-NITROBENZONATEMethyl (2-brommethyl-3-nitro)benzoate

2-Bromomethyl-3-nitro benzoic acid methyl esterLenalidomide Impurity 462-bromomethyl-3-nitro-benzoic acid methyl esterAC-5512methyl 3-nitro-2-(bromomethyl)benzoateSY0786422-BROMOMETHYL-3-NITROBENZOIC ACID METHYL ESTERBenzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester (9CI, ACI); Methyl 2-(bromomethyl)-3-nitrobenzoate

データベース識別子

CAS: 98475-07-1
PubChem CID: 1487795
DTXSID: DTXSID90363373
EC Number: 619-354-8

物性

構造計算による物性

XLogP: 2.2
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 253

物理化学的性質

融点: 72 · 72-74°
沸点: 370.9 · 370.9±32.0 °C(Predicted)
比重(密度): 1.624 · 1.624±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Methanol
外見: 個体
色: White to Light yellow
InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1CBr

化学的性質

化学的特性Pale Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P203, P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 CategoriesMet. Corr. 1 (25%)

安全データ

ridadr: UN 3261 8/PG III
hs_code: 2916310090
hazard_class: 8
packing_group: III

化学と産業

応用分野 · 2 件

説明Methyl 2-bromomethyl-3-nitrobenzoate is a white or light yellow solid under normal temperature and pressure. It is insoluble in water but soluble in alcoholic organic solvents. It is an organic ester derivative that can be used as an organic synthesis intermediate and a raw material for pharmaceutical chemical synthesis. It is a crucial synthesis intermediate for the drug molecule lenalidomide. Lenalidomide is an antineoplastic drug. The ester group and benzyl bromide unit in the Methyl 2-bromomethyl-3-nitrobenzoate structure are easily convertible functional groups. Its structure contains a strong electron-attracting nitro group and an easily leaving bromine atom. The nitro group is a strong electron-withdrawing group that can increase the reactivity of molecules through conjugation effects and electron attraction. Due to these properties, it has wide applications in organic synthesis transformations.

使用Methyl 2-bromomethyl-3-nitrobenzoate is an organic ester derivative that can be used as an organic synthesis intermediate and a raw material for pharmaceutical chemical synthesis. It is a crucial synthesis intermediate for the drug molecule lenalidomide.