alpha-Bromo-2-nitrotoluene (HCID 77569)

名称と識別子

優先名称: alpha-Bromo-2-nitrotoluene
IUPAC: 1-(bromomethyl)-2-nitrobenzene
現地名: 2-ニトロベンジルブロミド
英語名: 2-Nitrobenzyl bromide
分子式: C7H6BrNO2
分子量: 216.03

名称と別名

2-Nitrobenzyl bromide3958-60-9o-Nitrobenzyl bromidealpha-Bromo-2-nitrotoluene1-(Bromomethyl)-2-nitro-benzeneBenzene, 1-(bromomethyl)-2-nitro-CCRIS 7966EINECS 223-558-9NSC 95415DTXSID80192699RefChem:555411DTXCID70115190

名称をさらに表示

2-ニトロベンジルブロミド1-ニトロ-2-(ブロモメチル)ベンゼン1-(ブロモメチル)-2-ニトロベンゼン1-ブロモメチル-2-ニトロベンゼンα-ブロモ-2-ニトロトルエンo-ニトロベンジルブロミド臭化2-ニトロベンジル臭化物臭化2-ニトロベンジル臭化2‐ニトロベンジル2-ニトロ-1-(ブロモメチル)ベンゼン2-NitrobenzylLIXI-0112-Benzyl bromideo-Nitrobenaylbromide2-Nitrobenzyl bromid-Bromo-2-mitrotolueneNITROBENZYL-2 BROMIDE

223-558-9InChI=1/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H1-(Bromomethyl)-2-nitrobenzene2-NitrobenzylbromideMFCD000071842-(Bromomethyl)nitrobenzeneBenzene, bromomethylnitro-1-Bromomethyl-2-nitrobenzene

データベース識別子

CAS: 3958-60-9
PubChem CID: 77569
DTXSID: DTXSID80192699
ChEMBL: CHEMBL172430
EC Number: 223-558-9
Nikkaji: J29.537J

物性

構造計算による物性

XLogP: 2.7
極性表面積: 45.8 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: 1
重原子数: 11
形式電荷: 0
複雑度: 146

物理化学的性質

融点: 44 · 44-46 °C (lit.)
沸点: 265.51 °C · 265.51°C (rough estimate)
比重(密度): 1.6841 · 1.6841 (rough estimate)
屈折率: 1.612 · 1.6120 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）
外見: 結晶または結晶性粉末
色: 黄色から薄茶色
水溶解度: 不溶性
BRN: 638991 · 638991
安定性: Hygroscopic
InChI: InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=CC=C1[N+]([O-])=O
CAS データベース: 3958 · 3958-60-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Nitrobenzyl bromide(3958-60-9)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationBenzene, 1-(bromomethyl)-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

F: 4.8-19-21
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29049085
risk_code: 34
消防法: 危-5-II
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 1 件

使用2-Nitrobenzyl bromide is used in the preparation of S-2-nitrobenzyl-cysteine by reaction with L-cysteine. It is also used for the introduction of the 2-nitrobenzyl protecting group in organic synthesis. It plays an important role in the production of expectorant agent. Further, it is employed for caging unprotected cysteine-containing or thiophosphorylated peptides in aqueous solution. In addition to this, it is used in the preparation of (R)- and (S)-3-amino-3,4-dihydro-1H-quinolin-2-one.