2-ニトロベンズアルデヒド
2-Nitrobenzaldehyde
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基本情報
- CAS
552-89-6- 標準SMILES
O=Cc1ccccc1[N+](=O)[O-]- InChIKey
CMWKITSNTDAEDT-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
2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-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
- 2-Nitrobenzaldehyde
- IUPAC
- 2-nitrobenzaldehyde
- 現地名
- 2-ニトロベンズアルデヒド
- 英語名
- 2-Nitrobenzaldehyde
- 分子式
- C7H5NO3
- 分子量
- 151.12
名称と別名
2-NITROBENZALDEHYDE552-89-6o-NitrobenzaldehydeBenzaldehyde, 2-nitro-Benzaldehyde, o-nitro-2-Nitro-benzaldehydeortho-nitrobenzaldehydeDTXSID002206048B18Q9B8ENSC-5713CHEBI:66927CCRIS-2322
名称をさらに表示
2-ニトロベンズアルデヒドo-ニトロベンズアルデヒド0-ニトロベンズアルデヒドo-nitrobenzaldehyde（ニトロベンズアルデヒド）2‐ニトロベンズアルデヒド2-ニトロベンズアルデヒド, 98+%2-nitro-benzaldehyd2-NBA2-Nitrobenzenecarboxaldehyde2-NitobenzaldehydeNSC 5713AKOS 938642-NitrobenzaLAKOS BBS-00003153
DTXCID002060RefChem:88705209-025-3Nitrobenzaldehyde2-FORMYLNITROBENZENEnitro benzaldehydeMFCD000071321-FORMYL-2-NITROBENZENE
データベース識別子
- CAS
552-89-6- PubChem CID
- 11101
- DTXSID
DTXSID0022060- ChEMBL
CHEMBL166559- ChEBI
CHEBI:66927- UNII
- 48B18Q9B8E
- EC Number
- 209-025-3
- Nikkaji
- J1.615B
物性
構造計算による物性補完中
- XLogP
- 1.7
- 極性表面積
- 62.9 Ų
- 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
- 164
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.74
Physical DescriptionPartially soluble in water (2.32 g/L at 25 deg C); [ChemIDplus] Yellow crystalline powder; [MSDSonline]
Ionization Efficiency
Positive
0.78
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
物理化学的性質
- 融点
- 42 · 42-44 °C(lit.)
- 沸点
- 153 °C23 · 153 °C23 mm Hg(lit.)
- 比重(密度)
- 1 · 1,284 g/cm3
- 蒸気密度
- 5.2 · 5.2 (vs air)
- 屈折率
- 1.58 · 1.5800 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- クロロホルム（微量）、酢酸エチル（微量）
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
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 120 reports by companies from 17 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: Benzaldehyde, 2-nitro-
Status: Active Update: 06-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11680
Restricted substance: o-Nitrobenzaldehyde
Benzaldehyde, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzaldehyde, 2-nitro-: Human health tier I assessment
Hazards SummaryAn irritant; [MSDSonline] See 3-Nitrobenzaldehyde.
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
安全データ
- F
- 8
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CU7300000
- hs_code
- 29130000
- risk_code
- 22-36/37/38-68
- 化審法
- (3)-1181
- 消防法
- 危-5-II
化学と産業
用途と製造
General Manufacturing InformationBenzaldehyde, 2-nitro-: ACTIVE
応用分野
用途化学原料、医薬中間体。
用途酢酸イオンの検出用
説明2-Nitrobenzaldehyde (2-NBA) is a multifunctional compound used in dyes, pharmaceuticals, food, and organic synthesis. Due to its distinctive yellow crystalline appearance, 2-NBA is used as an intermediate in the synthesis of indigo dyes. It is also used in the synthesis of 2-Nitrobenzyl-chitosan and nifedipine. Furthermore, 2-NBA can be used as a preservative in meat products, for the preservation of meat and food (preventing light damage), and has applications in the packaging industry.
使用2-Nitrobenzaldehyde is a benzaldhyde with a nitro group substituted in the ortho position. 2-Nitrobenzaldehyde is used in the preparation of dyes and colorants such as Indigo carmine. 2-Nitrobenzaldehyde gas been shown to be a useful photoremovable protecting group as well as in the preparation of more effective ones such as o-Nitrophenylethylene glycol.
一般的な説明The 2-Nitrobenzyl group of 2-nitrobenzaldehyde is photolabile that can be cleaved when exposed to UV-light.
調製方法
製造方法2-Nitrobenzaldehyde is synthesized from 2-Nitrotoluene by nitration and oxidation.Synthesis of 2-Nitrobenzaldehyde from 2-Nitrotoluene
純化方法Crystallise the aldehyde from toluene (2-2.5mL/g) by addition of 7mL pet ether (b 40-60o) for 1mL of solution. It can also be distilled under reduced pressures. [Beilstein 7 IV 584.]
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