4-ニトロベンズアルデヒド

4-Nitrobenzaldehyde

基本情報

CAS: 555-16-8
標準SMILES: O=Cc1ccc([N+](=O)[O-])cc1
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
分子式: C7H5NO3
平均分子量: 151.12 g/mol
単同位体質量: 151.02694302

概要

4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.

名称と識別子

優先名称: 4-Nitrobenzaldehyde
IUPAC: 4-nitrobenzaldehyde
現地名: 4-ニトロベンズアルデヒド
英語名: 4-Nitrobenzaldehyde
分子式: C7H5NO3
分子量: 151.12

名称と別名

4-nitrobenzaldehyde555-16-8p-NitrobenzaldehydeBenzaldehyde, 4-nitro-p-FormylnitrobenzeneBenzaldehyde, p-nitro-para-nitrobenzaldehydeDTXSID5022061NX859P8MB0CHEBI:66926NSC-6103CCRIS-1675

名称をさらに表示

4-ニトロベンズアルデヒド1-ホルミル-4-ニトロベンゼン4-ニトロベンゼンカルボアルデヒド1-ニトロ-4-ホルミルベンゼンp-ニトロベンズアルデヒド4‐ニトロベンズアルデヒド4-ニトロベンズアルデヒド, 99%4-NitrobenzaLobenzaldehyde-D5AKOS BBS-000032064-nitro-benzaldehydp-nitro-benzaldehydNITROBENZALDEHYDE 4-

DTXCID402061RefChem:100037209-084-54-FORMYLNITROBENZENE4-Nitro-benzaldehydeMFCD00007346CCRIS 16754-nitrobenzaldhyde

データベース識別子

CAS: 555-16-8
PubChem CID: 541
DTXSID: DTXSID5022061
ChEMBL: CHEMBL164236
ChEBI: CHEBI:66926
UNII: NX859P8MB0
EC Number: 209-084-5
Nikkaji: J1.618G

物性

構造計算による物性

XLogP: 1.6
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: 11
形式電荷: 0
複雑度: 156

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesChemical shift

LogP1.56

Vapor Pressure0.00354 [mmHg]

Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]

Ionization Efficiency · 6 件

Positive

-0.09

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点: 103 · 103-106 °C(lit.)
沸点: 273.1 °C · 273.1°C (rough estimate)
比重(密度): 1 · 1,496 g/cm3
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 2.34 g/リットル · 2.34g/リットル
外見: 結晶性粉末
色: 黄色から茶色
臭い (Odor): 無臭
水溶解度: 水、エタノール、ベンゼン、氷酢酸に可溶。エーテルにわずかに溶ける。
Merck: 14 · 14,6587
BRN: 386796 · 386796
InChI: 1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(C=O)cc1
CAS データベース: 555 · 555-16-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzaldehyde, 4-nitro-(555-16-8)
EPAの化学物質情報: 4 · Benzaldehyde, 4-nitro- (555-16-8)

化学的性質

化学的特性YELLOW TO BROWN CRYSTALLINE POWDER

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Warning

H315 (35.3%): Causes skin irritation [Warning Skin corrosion/irritation]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzaldehyde, 4-nitro-

REACH registered substance: 4-nitrobenzaldehyde (EC: 209-084-5)

Benzaldehyde, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes somnolence, cyanosis, normocytic anemia, tetany, and dyspnea in oral lethal-dose studies of rats; [RTECS] An irritant; May cause skin sensitization, based on QSAR modeling; Prolonged or repeated exposure may cause narcosis; [Sigma-Aldrich MSDS] See Nitrobenzene and Benzaldehyde. See 3-Nitrobenzaldehyde.

Hazard Classes and CategoriesSkin Irrit. 2 (35.3%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: CU7350000
毒性: LD50 orally in Rabbit: 4700 mg/kg LD50 dermal Rat 16000 mg/kg
hs_code: 29130000
risk_code: 36-43-52/53-36/37/38-68
化審法: (3)-1181
消防法: 危-5-II
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37-61-24/25-36/37/39-36
Hazard Classifications: Eye Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzaldehyde, 4-nitro-: ACTIVE

応用分野

用途有機合成(トリフェニルメタン系染料)原料。

使用4-Nitrobenzaldehyde is a benzaldehyde with a nitro group in the para position. It is used as a reagent in decarboxylative aldol reactions that are catalyzed by lipases and proteases in organic co-solvent mixtures.

調製方法

純化方法Purify it as for m-nitrobenzaldehyde above. [Beilstein 7 IV 589.]

補足説明

定義ChEBI: 4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 555-16-8
標準SMILES: O=Cc1ccc([N+](=O)[O-])cc1
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
分子式: C7H5NO3
平均分子量: 151.12 g/mol
単同位体質量: 151.02694302

概要

4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.