2-ニトロ安息香酸

2-Nitrobenzoic acid

HCID 11087CAS 552-16-9

基本情報

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

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-ortho-nitrobenzoic acidCCRIS 2334DTXSID5025738NSC 9576EINECS 209-004-9AI3-08821S6S4653K7ZNSC-9576
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
UNII-S6S4653K7ZNITROBENZOIC ACID, 2-CCRIS-2334DTXCID005738CHEBI: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

実験および物理化学的性質

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
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

化学的性質

化学的特性off-white 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 (98.6%): 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 70 reports by companies from 5 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

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;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity ProfileO-NITROBENZOIC ACID is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides (NTP, 1992).

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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

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.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

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)

法規制情報

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

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

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.]

サプライヤー50 社

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補足説明

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

関連反応

66 件

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