3-ブロモ-5-ニトロ安息香酸

3-Bromo-5-nitrobenzoic acid

HCID 239336CAS 6307-83-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
分子式: C7H4BrNO4
平均分子量: 246.01 g/mol
単同位体質量: 244.93236971

名称と識別子

優先名称: 3-Bromo-5-nitrobenzoic acid
IUPAC: 3-bromo-5-nitrobenzoic acid
現地名: 3-ブロモ-5-ニトロ安息香酸
英語名: 3-Bromo-5-nitrobenzoic acid
分子式: C7H4BrNO4
分子量: 246.01

名称と別名

3-bromo-5-nitrobenzoic acidDTXSID00286226RefChem:498981DTXCID20237376629-990-86307-83-15-bromo-3-nitrobenzoic acidBenzoic acid, 3-bromo-5-nitro-MFCD001000983-Bromo-5-nitrobenzoicacid3-bromo-5-nitro-benzoic acidSCHEMBL91278

名称をさらに表示

3-ブロモ-5-ニトロ安息香酸3-ブロモ-5-ニトロ安息香酸, 99%3-ニトロ-5-ブロモ安息香酸3-BR-5-NO2-BENZOIC ACID3-Bromo-5-carboxynitrobenzene3-Bromo-5-nitrobenzoicAcid>Benzoic acid, 3-bromo-5-nitro-3-Bromo-5-nitrobenzoic acid, 99%,3-Bromo-5-nitrobenzoic acid ISO 9001：2015 REACH

3-bromo-5-nitro benzoic acidNSC-44288AC-3918Z424800604NSC44288A199663-Bromo-5-nitrobenzoic aci3-Brom-5-nitro-benzoic acid

データベース識別子

CAS: 6307-83-1
PubChem CID: 239336
DTXSID: DTXSID00286226
EC Number: 629-990-8
Nikkaji: J2.502.323D

物性

構造計算による物性

XLogP: 2.3
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: 1
重原子数: 13
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 159 · 159-161°C
沸点: 376.8 · 376.8±32.0 °C(Predicted)
比重(密度): 1.892 · 1.892±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.09 · 3.09±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 2051365 · 2051365
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
CAS データベース: 6307 · 6307-83-1(CAS DataBase Reference)

化学的性質

化学的特性white to slightly yellow crystalline needles

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 7 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 CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 29163990
risk_code: 36/37/38-50-22
hazard_code: Xi,N,Xn
safety_code: 26-36/37/39-61-60-36/37-37
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用3-Bromo-5-nitrobenzoic acid serves as a precursor for synthesizing substituted benzamides via amidation with primary or secondary amines promoted by thionyl chloride under solvent- and catalyst-free conditions, and for producing methyl 3-bromo-5-nitrobenzoate through esterification in acidic methanol[6-7].