4-ブロモメチル-3-ニトロ安息香酸臭化物

4-Bromomethyl-3-nitrobenzoic acid

HCID 132386

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 55715-03-2
標準SMILES: O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIKey: QMAHVAFURJBOFV-UHFFFAOYSA-N
分子式: C8H6BrNO4
平均分子量: 260.04 g/mol
単同位体質量: 258.94802

名称と識別子

優先名称: 4-Bromomethyl-3-nitrobenzoic acid
IUPAC: 4-(bromomethyl)-3-nitrobenzoic acid
現地名: 4-ブロモメチル-3-ニトロ安息香酸臭化物
英語名: 4-Bromomethyl-3-nitrobenzoic acid
分子式: C8H6BrNO4
分子量: 260.04

名称と別名

55715-03-24-Bromomethyl-3-nitrobenzoic acidBNBADTXSID30204251RefChem:98203DTXCID301267424-(bromomethyl)-3-nitrobenzoic acidMFCD00216575Benzoic acid, 4-(bromomethyl)-3-nitro-4-(Bromomethyl)-3-nitrobenzoicacid3-nitro-4-bromomethylbenzoic acid4-(bromomethyl)-3-nitro-benzoic acid

名称をさらに表示

4-ブロモメチル-3-ニトロ安息香酸臭化物4-(ブロモメチル)-3-ニトロ安息香酸4-ブロモメチル-3-ニトロ安息香酸SKL251TIMTEC-BB SBB003091α-BroMo-3-nitro-p-toluic acid4-CARBOXY-2-NITROBENZYLBROMID4-Carboxy-2-nitrobenzylbromide4-(BROMOETHYL)-3-NITROBENZOIC ACID4-Bromomethyl-3-nitrobenzoic acid,97%

SCHEMBL40979CHEMBL1834878SCHEMBL138015453-nitro-4-bromomethyl benzoic acid4-bromomethyl-3-nitro benzoic acid4-bromomethyl-3-nitro-benzoic acidSTR05282SBB003091

データベース識別子

CAS: 55715-03-2
PubChem CID: 132386
DTXSID: DTXSID30204251
ChEMBL: CHEMBL1834878
EC Number: 627-397-9
Nikkaji: J1.039.008G

物性

構造計算による物性

XLogP: 1.8
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 240

物理化学的性質

融点: 127 · 127-130 °C (lit.)
沸点: 392 °C · 392°C
比重(密度): 1.814 · 1.814
屈折率: 1.65 · 1.6500 (estimate)
闪点: 191 °C · 191°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMF: 可溶(点灯)
酸解離定数(Pka): 3.42 · 3.42±0.10(Predicted)
外見: solid
水溶解度: DMF、ジクロロメタンに可溶。水に不溶。
BRN: 1970939 · 1970939
InChI: 1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey: QMAHVAFURJBOFV-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(CBr)c(c1)[N+]([O-])=O
CAS データベース: 55715 · 55715-03-2(CAS DataBase Reference)

化学的性質

化学的特性pale yellow to pink crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (97.8%)

安全データ

F: 19
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29163990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用4-Bromomethyl-3-nitrobenzoic acid is used as a reactant in the synthesis of 4-bromomethyl-3-nitrobenzoic acid succinimide ester, 4-((2-(hydroxymethyl)phenyl amino)methyl)-3-nitrobenzoic acid, 4-(2-hydroxyethylmercaptylmethyl)-3-nitrobenzoic acid. It is also used as a thiol photo-deprotection reagent, a starting material in the synthesis of 2H-indazole based library using parallel solution-phase methods.

一般的な説明4-Bromomethyl-3-nitrobenzoic acid (BNBA) is a benzoic acid derivative. It has been synthesized by the nitration of 4-bromomethylbenzoic acid using fuming nitric acid. It participates in the synthesis of 3,4-dihydro-2(1H)-quinazolinones and 3,4-dihydro-1H-quinazolin-2-thiones.