基本情報
- CAS
609-99-4- 標準SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O- InChIKey
LWFUFLREGJMOIZ-UHFFFAOYSA-N- 分子式
- C7H4N2O7
- 平均分子量
- 228.12 g/mol
- 単同位体質量
- 228.00185047
概要
3,5-dinitrosalicylic acid is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a monohydroxybenzoic acid and a C-nitro compound. It is functionally related to a salicylic acid.
名称と識別子
- 優先名称
- 3,5-Dinitrosalicylic acid
- IUPAC
- 2-hydroxy-3,5-dinitrobenzoic acid
- 現地名
- 3,5-ジニトロサリチル酸溶液
- 英語名
- 3,5-Dinitrosalicylic acid
- 分子式
- C7H4N2O7
- 分子量
- 228.12
名称と別名
3,5-DINITROSALICYLIC ACID609-99-42-Hydroxy-3,5-dinitrobenzoic acid3,5-Dinitro-2-hydroxybenzoic acidBenzoic acid, 2-hydroxy-3,5-dinitro-3,5-Dinitrosalicylate2ACT5NW8HUCHEBI:53648NSC-181DTXSID9060576RefChem:91630DTXCID0042909
名称をさらに表示
3,5-ジニトロサリチル酸3,5-ジニトロサリチル酸溶液 (スプレー用)3,5-ジニトロ-2-ヒドロキシ安息香酸2-ヒドロキシ-3,5-ジニトロ安息香酸3,5-ジニトロサリチル酸溶液 [スプレー用]3,5‐ジニトロサリチル酸3.5-ジニトロサリチル酸3,5-ジニトロサリチル酸, 97+%3,5-ジニトロサリチル酸溶液3,5-dinitrosalicylicNSC 181RARECHEM AL BE 01713,5-Dinitro salicyliDinitro salicylic acLABOTEST-BB LT000601635-Dinitrosalicylic acid3,5-Dinitrosalicyls?ure
210-204-3Salicylic acid, 3,5-dinitro-3,5-Dinitro salicylic acido-DNCPo-dinitrocarboxylphenolMFCD000071043,5-dinitro-2-salicylic acidA1BNY
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 149 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 1
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 320
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesDiffusion
LogP1.71
Vapor Pressure0.00000002 [mmHg]
Physical DescriptionLight yellow solid; [Sigma-Aldrich MSDS]
Ionization Efficiency
Negative
1.22
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
物理化学的性質
- 融点
- 168 · 168-172 °C (lit.)
- 沸点
- 369.91 °C · 369.91°C (rough estimate)
- 比重(密度)
- 1.7914 · 1.7914 (rough estimate)
- 屈折率
- 1.53 · 1.5300 (estimate)
- 貯蔵温度
- room temp
- 溶解性
- 2 O: · H2O: 可溶性50mg/mL
- 酸解離定数(Pka)
- 1.57 · 1.57±0.10(Predicted)
- 外見
- 粉
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
This chemical does not meet GHS hazard criteria for 10.6% (7 of 66) of reports.
Danger
H302 (81.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 66 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-3,5-dinitro-
REACH registered substance: 3,5-dinitrosalicylic acid (EC: 210-204-3)
2-Hydroxy-3,5-dinitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence and muscle contraction or spasticity in oral lethal-dose studies of mice and rats; Causes liver changes and weight loss in 30-day intermittent oral studies of rats; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Salicylic acid.
DOT Hazard Classification
3,5-Dinitrosalicylic acid (lead salt) (dry)
Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)
Hazard Classes and CategoriesAcute Tox. 4 (81.8%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VO2965000
- ridadr
- 2811
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 2-hydroxy-3,5-dinitro-: ACTIVE
応用分野
用途グルコース等糖類の比色定量、有機合成原料。
使用3,5-Dinitrosalicylic acid is a salicylic acid derivative used in colorimeteric determination of reducing sugars.
調製方法
純化方法Crystallise the acid from H2O. [Beilstein 10 IV 270.]
上流・下流製品情報
上流原料
下流製品
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