2-メチル-3,5-ジニトロ安息香酸

2-Methyl-3,5-dinitrobenzoic acid

HCID 98824
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基本情報

CAS
28169-46-2
標準SMILES
Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
CDVNZMKTJIBBBV-UHFFFAOYSA-N
分子式
C8H6N2O6
平均分子量
226.14 g/mol
単同位体質量
226.02258592

名称と識別子

優先名称
2-Methyl-3,5-dinitrobenzoic acid
IUPAC
2-methyl-3,5-dinitrobenzoic acid
現地名
2-メチル-3,5-ジニトロ安息香酸
英語名
3,5-Dinitro-2-methylbenzoic acid
分子式
C8H6N2O6
分子量
226.14

名称と別名

2-Methyl-3,5-dinitrobenzoic acid3,5-Dinitro-2-methylbenzoic acid3,5-Dinitro-o-toluic acidBenzoic acid, 2-methyl-3,5-dinitro-UNII-025937BG8PEINECS 248-880-7025937BG8PNSC 168527NSC-168527DTXSID3067360RefChem:88057DTXCID6037772
名称をさらに表示
2-メチル-3,5-ジニトロ安息香酸3,5-ジニトロ-o-トルイル酸AKOS BB-94783,5-Dinitro-o<Dinitolmide Impurity 43,5-DINITRO-2-TOLUIC ACID3,5-Dinitro-2-methylbenzoic3,5-DINITRO-O-TOLUIC ACID 99%3,5-Dinitro-2-methylbenzoicaci2-methyl-3,5-dinitro-benzoicaci
248-880-7CDVNZMKTJIBBBV-UHFFFAOYSA-N28169-46-23,5-Dinitrotoluic acid3,5-Dinitro-2-methyl-benzoic AcidMFCD00007161o-Toluic acid, 3,5-dinitro-Dinitolmide Impurity B

データベース識別子

CAS
28169-46-2
PubChem CID
98824
DTXSID
DTXSID3067360
UNII
025937BG8P
EC Number
248-880-7
Nikkaji
J26.939E

物性

構造計算による物性

XLogP
1.5
極性表面積
129 Ų
水素結合供与体数
1
水素結合受容体数
6
回転可能結合数
1
重原子数
16

物理化学的性質

融点
205 · 205-207 °C(lit.)
沸点
367.74 °C · 367.74°C (rough estimate)
比重(密度)
1.6136 · 1.6136 (rough estimate)
屈折率
1.6 · 1.6000 (estimate)
貯蔵温度
2 · Storage temp. 2-8°C
酸解離定数(Pka)
1 · pK1:2.97 (25°C)

化学的性質

化学的特性light yellow fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 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%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
2916399090
risk_code
36/37/38-22
hazard_code
Xi,Xn
safety_code
26-37/39

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-methyl-3,5-dinitro-: INACTIVE

応用分野

使用2-Methyl-3,5-dinitrobenzoic acid was used to synthesis heterocyclic derivatives and in the synthesis of isoquinolone.

一般的な説明Synthesis of a series of heterocyclic derivatives of 3,5-dinitro-o-toluic acid has been reported.

調製方法

純化方法Crystallise the acid from H2O or aqueous EtOH. The ammonium salt forms yellow crystals from EtOH with m 218-219o, and the urea salt has m 189-190o (prisms from EtOH). [Beilstein 9 H 474, 9 II 323, 9 III 2316.]

上流・下流製品情報

サプライヤー100 社

格林斯柏生物科技（江苏）有限公司0523-87726088 13705266400 · [email protected]
天津市光复科技发展有限公司022-85689490 13132141716 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]

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