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2-ニトロ安息香酸

2-Nitrobenzoic acid

HCID 11087
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
552-16-9
標準SMILES
O=C(O)c1ccccc1[N+](=O)[O-]
InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
分子式
C7H5NO4
平均分子量
167.12 g/mol
単同位体質量
167.02185764

概要

Yellowish white crystals with an intensely sweet taste. (NTP, 1992)

名称と識別子

優先名称
2-Nitrobenzoic acid
IUPAC
2-nitrobenzoic acid
現地名
2-ニトロ安息香酸
英語名
2-Nitrobenzoic acid
分子式
C7H5NO4
分子量
167.12

名称と別名

2-NITROBENZOIC ACID552-16-9o-Nitrobenzoic acidBenzoic acid, 2-nitro-DTXSID5025738ortho-nitrobenzoic acidCCRIS 2334S6S4653K7ZNSC 9576EINECS 209-004-9DTXCID005738AI3-08821
名称をさらに表示
2-ニトロ安息香酸o-ニトロ安息香酸oニトロ安息香酸O‐ニトロ安息香酸2-nitrobenzoic2-NITRODRACYLIC ACID2-Nitrobenzoicacid,95%Nitrobenzoic aci2-nitro-benzoicacio-Nitrobenaoicacido-nitro-benzoicaciRARECHEM AL BO 0202ORTHO-NITROBENZOATE
NSC-9576UNII-S6S4653K7ZNITROBENZOIC ACID, 2-CCRIS-2334CHEBI:25620oNitrobenzoic acidoCarboxynitrobenzeneNitrobenzoicacid, o

データベース識別子

CAS
552-16-9
PubChem CID
11087
DTXSID
DTXSID5025738
ChEMBL
CHEMBL114719
ChEBI
CHEBI:25620
UNII
S6S4653K7Z
EC Number
209-004-9
Nikkaji
J1.389.648H、J1.613F

物性

構造計算による物性

XLogP
1.5
極性表面積
83.1 Ų
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
12
形式電荷
0
複雑度
198

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesChemical shift
LogP1.46
Density1.575 at 68 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Melting Point297 to 298 °F (NTP, 1992)
Vapor Pressure0.0000714 [mmHg]
Physical Description · 2 件

Yellowish white crystals with an intensely sweet taste. (NTP, 1992)

Yellowish-white solid; [CAMEO] Off-white powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6 件

Positive

1.57

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点

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 · 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 70 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 2-nitro-

Benzoic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlash point data concerning this compound are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When this compound is heated to decomposition it emits very toxic fumes. (NTP, 1992)
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzoic acid and Nitrobenzene. See 3-Nitrobenzoic acid.
Reactive GroupAcids, Carboxylic
Reactivity ProfileO-NITROBENZOIC ACID is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides (NTP, 1992).
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

化学と産業

用途と製造

UsesUsed as a reagent for protection of amine groups and in organic synthesis; [NTP]
General Manufacturing InformationBenzoic acid, 2-nitro-: ACTIVE
応用分野 · 2 件

使用2-Nitrobenzoic Acid is used as a reagent in the synthesis of several organic compounds including that of novel triazoles and a tetrazole of escitalopram which act as cholinesterase inhibitors. It is also used in the one pot synthesis of 1,4-disubstituted 1,2,3-triazoles.

一般的な説明Yellowish white crystals with an intensely sweet taste.

調製方法 · 1 件

純化方法Crystallise the acid from *benzene (twice), n-butyl ether (twice), then water (twice). Dry and store it in a vacuum desiccator. [Le Noble & Wheland J Am Chem Soc 80 5397 1958.] It has also been crystallised from EtOH/H2O. The amide has m 176.5o (from H2O). [Beilstein 9 III 1466, 9 IV 1046.]

上流・下流製品情報

上流原料

2-ニトロトルエン

下流製品

アントラニル酸メチル2-ニトロベンゾイルクロリド5-[2-クロロ-4-(トリフルオロメチル)フェノキシ]-N-(メチルスルホニル)-2-ニトロベンズアミド

関連反応

66 件
反応記録を作成
HRID 2431 の反応式
HRID 2431反応物としてuspto-grants-1998_03
HRID 9752 の反応式
HRID 9752生成物としてuspto-grants-2006_08
HRID 93827 の反応式
HRID 93827生成物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 109326 の反応式
HRID 109326反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 125502 の反応式
HRID 125502反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 176733 の反応式
HRID 176733反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 203610 の反応式
HRID 203610反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 221294 の反応式
HRID 221294反応物としてuspto-grants-2012_06
1 / 9 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
146 · 146-148 °C(lit.)
沸点
295.67 °C · 295.67°C (rough estimate)
比重(密度)
1 · 1,58 g/cm3
屈折率
1.628 · 1.6280 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
7.8 g/リットル · 7.8g/リットル
外見
微粉
酸解離定数(Pka)
2.16 · 2.16(at 18℃)
色
オフホワイト
比重
1.58 · 1.58
水溶解度
6.8 g/リットル · 6.8g/リットル
Merck
14 · 14,6588
BRN
1910632 · 1910632
安定性
安定。強酸化剤、強塩基とは相容れない。
InChI
1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
SMILES
OC(=O)c1ccccc1[N+]([O-])=O
CAS データベース
552 · 552-16-9(CAS DataBase Reference)
NISTの化学物質情報
2 · Benzoic acid, 2-nitro-(552-16-9)
EPAの化学物質情報
o-Nitrobenzoic acid (552-16-9)

化学的性質

化学的特性off-white powder

安全と保護具

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
rtecs
DH5050000
hs_code
29163900
risk_code
36/37/38-68-22
化審法
(3)-1505
hazard_code
Xi,Xn
safety_code
26-36/37/39
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス
11 - Combustible Solids
o-ニトロ安息香酸無水物
2-[(2-アミノ-4-クロロフェニル)アミノ]安息香酸
1,2-ジヒドロ-4-ヒドロキシ-2-オキソ-3-キノリンカルボン酸エチルエステル
2-ニトロフェニルイソシアナート
4-ヒドロキシキノリン-3-カルボン酸
2-ニトロ安息香酸 メチル
2,5-ジアミノ安息香酸
2,2'-ジニトロジベンジル
1,4-ジヒドロ-4-オキソキノリン-3-カルボン酸

補足説明

定義ChEBI: A nitrobenzoic acid carrying the nitro substituent at position 2.