4-ブロモ-3-ニトロベンズアルデヒド

4-Bromo-3-nitrobenzaldehyde

HCID 808792CAS 163596-75-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N
分子式: C7H4BrNO3
平均分子量: 230.02 g/mol
単同位体質量: 228.93746

名称と識別子

優先名称: 4-Bromo-3-nitrobenzaldehyde
IUPAC: 4-bromo-3-nitrobenzaldehyde
現地名: 4-ブロモ-3-ニトロベンズアルデヒド
英語名: 4-Bromo-3-nitro-benzaldehyde
分子式: C7H4BrNO3
分子量: 230.02

名称と別名

4-Bromo-3-nitrobenzaldehyde163596-75-6DTXSID50355613RefChem:98133DTXCID80306673626-849-24-Bromo-3-nitro-benzaldehydeBenzaldehyde, 4-bromo-3-nitro-MFCD00204031Benzaldehyde, 4-?bromo-?3-?nitro-4-Bromo-3-nitrobenzaldehyde, 97%BBL023087

名称をさらに表示

4-ブロモ-3-ニトロベンズアルデヒドAKOS B028535CAS:163596-75-6TIMTEC-BB SBB009829ART-CHEM-BB B028535Benzaldehyde,4-broMo-3-nitro-4-Bromo-3-nitrobenzaldehyde 97%3 - Nitro -4- BroMobenzaldehydeJR-14016, 4-Bromo-3-nitrobenzaldehyde, 97%

AKOS000113388SY046577EN300-09880AG-690/15433594Z569951404-Brom-3-NitrobenzaldehydSCHEMBL100105ALBB-026365

データベース識別子

CAS: 163596-75-6
PubChem CID: 808792
DTXSID: DTXSID50355613
EC Number: 626-849-2
Nikkaji: J2.525.460K

物性

構造計算による物性

XLogP: 2
極性表面積: 62.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 104 · 104-108 °C (lit.)
沸点: 289.3 · 289.3±30.0 °C(Predicted)
比重(密度): 1.781 · 1.781±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light red to Green
InChI: InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(Br)C([N+]([O-])=O)=C1
CAS データベース: 163596 · 163596-75-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (95.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 Irrit. 2 (100%)；Skin Sens. 1 (95.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)；Aquatic Acute 1 (95.2%)

安全データ

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2913000090
risk_code: 36/37/38-50-43-38-22
hazard_code: Xi
safety_code: 26-36-61-45-36/37
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Bromo-3-nitrobenzaldehyde is a benzaldehyde derivative, mainly used as an intermediate component in organic synthesis. It can be used to prepare 4-Bromo-3-chlorobenzoic acid and other benzoic acid compounds.