基本情報
- CAS
528-45-0- 標準SMILES
O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1- InChIKey
OMVRRHJJQILIJX-UHFFFAOYSA-N- 分子式
- C7H4N2O6
- 平均分子量
- 212.12 g/mol
- 単同位体質量
- 212.00693585
名称と識別子
- 優先名称
- 3,4-Dinitrobenzoic acid
- IUPAC
- 3,4-dinitrobenzoic acid
- 現地名
- 3,4-ジニトロ安息香酸
- 英語名
- 3,4-Dinitrobenzoic acid
- 分子式
- C7H4N2O6
- 分子量
- 212.12
名称と別名
3,4-DINITROBENZOIC ACID528-45-0Benzoic acid, 3,4-dinitro-CCRIS 31283,4-Dinitrobenzioc acidUNII-0L3N4T0GPDEINECS 208-433-90L3N4T0GPDNSC 60713BRN 2055333NSC-60713DTXSID1060180
名称をさらに表示
3,4-ジニトロ安息香酸3,4‐ジニトロ安息香酸RARECHEM AL BO 0260LABOTEST-BB LT004554323,4-DinitrobenzoicAcid>Benzoic acid, 3,4-dinitro-3,4-Dinitrobenzoic acid,99%3,4-Dinitrobenzoic acid 99%1-Carboxy-3,4-dinitrobenzene3,4-Dinitrobenzoic acid, 99% 5GR
4-09-00-01242 (Beilstein Handbook Reference)3,4-DINITROBENZOIC ACID [MI]RefChem:91231Benzoic acid, 3,4dinitroDTXCID8041298208-433-9InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11OMVRRHJJQILIJX-UHFFFAOYSA-N
データベース識別子
- CAS
528-45-0- PubChem CID
- 10709
- DTXSID
DTXSID1060180- ChEMBL
CHEMBL1882824- UNII
- 0L3N4T0GPD
- EC Number
- 208-433-9
- Nikkaji
- J134.820E、J886.773I
物性
構造計算による物性
- XLogP
- 1.1
- 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
- 15
- 形式電荷
- 0
- 複雑度
- 293
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
Vapor Pressure0.00000141 [mmHg]
Physical DescriptionOff-white or yellow crystalline solid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 163 · 163-166 °C
- 沸点
- 351.93 °C · 351.93°C (rough estimate)
- 比重(密度)
- 1.7333 · 1.7333 (rough estimate)
- 屈折率
- 1.53 · 1.5300 (estimate)
- 酸解離定数(Pka)
- 1 · pK1:2.82 (25°C)
- 色
- Light orange to Yellow to Green
- 水溶解度
- 6.7 g/L · 6.7g/L(25℃)
- Merck
- 14 · 14,3275
- BRN
- 2055333 · 2055333
- CAS データベース
- 528 · 528-45-0(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · Benzoic acid, 3,4-dinitro- (528-45-0)
化学的性質
安全と法規制
GHS分類
GHS Classification
Warning
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards SummaryA skin and strong eye irritant; Suspected mutagen; [Alfa Aesar MSDS] See 3-Nitrobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG9140650
- hs_code
- 29163990
- risk_code
- 36/37/38-20/21/22
- 化審法
- (3)-1505
- 消防法
- 危-5-II
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-26-37/39
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 3,4-dinitro-: INACTIVE
応用分野
用途有機合成原料。
使用3,4-Dinitrobenzoic Acid, is used for the synthesis of more complex compounds such as metabolites of Brimonidine (B677520). It is also a specific substrate of glutathione S-transferase (GST), that can be used for the enzyme imaging and studies. It is an important corrosion inhibitor and is also used in photography.
調製方法
純化方法Crystallise the acid from EtOH by addition of water. [Beilstein 9 III 1778, 9 IV 1242.]
上流・下流製品情報
上流原料
関連反応
42 件
化合物ノート
読み込み中…