3-メチル-2-ニトロ安息香酸

3-Methyl-2-nitrobenzoic acid

HCID 21575CAS 5437-38-7

基本情報

標準SMILES
Cc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIKey
DGDAVTPQCQXLGU-UHFFFAOYSA-N
分子式
C8H7NO4
平均分子量
181.15 g/mol
単同位体質量
181.0375077

名称と識別子

優先名称
3-Methyl-2-nitrobenzoic acid
IUPAC
3-methyl-2-nitrobenzoic acid
現地名
3-メチル-2-ニトロ安息香酸
英語名
3-Methyl-2-nitrobenzoic acid
分子式
C8H7NO4
分子量
181.15

名称と別名

3-METHYL-2-NITROBENZOIC ACID5437-38-72-Nitro-m-toluic acidBenzoic acid, 3-methyl-2-nitro-DTXSID6025640EINECS 226-610-9UNII-61WOP984ABNSC 1604861WOP984ABNSC-16048m-Toluic acid, 2-nitro-DTXCID905640
名称をさらに表示
3-メチル-2-ニトロ安息香酸2-ニトロ-3-メチル安息香酸2-ニトロ-m-トルイル酸3-Methyl-2-nitrobenzoicBL-ME-0RMA-1113-Methyl-2-nFluralaner-028RSYY(Apremilast)-193-Methyl-2-nitrobenz-2-nitrobenzoic acid
METHYL-2-NITROBENZOIC ACID, 3-2Nitromtoluic acidmToluic acid, 2nitroRefChem:94735Benzoic acid, 3methyl2nitroDGDAVTPQCQXLGU-UHFFFAOYSA-NInChI=1/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,112-Nitro-3-methylbenzoic acid

データベース識別子

CAS
5437-38-7
PubChem CID
21575
DTXSID
DTXSID6025640
ChEMBL
CHEMBL1481036
UNII
61WOP984AB
EC Number
226-610-9
Nikkaji
J920B

物性

構造計算による物性

XLogP
1.6
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
13

実験および物理化学的性質

Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point428 to 432 °F (NTP, 1992)
Physical Description · 2 件

Prisms or white crystalline solid. (NTP, 1992)

Solid; [CAMEO] White powder; [Alfa Aesar MSDS]

物理化学的性質

融点
220 · 220-223 °C (lit.)
沸点
314.24 °C · 314.24°C (rough estimate)
比重(密度)
1.4283 · 1.4283 (rough estimate)
屈折率
1.5468 · 1.5468 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
外見
powder to crystal

化学的性質

化学的特性white to slightly yellow crystalline 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 (97.9%): 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 48 reports by companies from 8 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

DOT LabelPoison
Fire HazardsInformation concerning the flash point of this chemical is not available. It is probably combustible. (NTP, 1992)
Health Hazards · 1 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Nitrobenzoic acid.
Reactive GroupAcids, Carboxylic;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 件

3-METHYL-2-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.

安全と保護具

Fire FightingFires involving this compound can be controlled with 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: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate 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)

Isolation and Evacuation · 1 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

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
hs_code
29163990
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-36-36/37/39-22-37

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-methyl-2-nitro-: INACTIVE
応用分野 · 3 件

用途有機合成原料。

使用2-Nitro-m-toluic Acid, is a building block used for the synthesis of various compounds. It can be used for the synthesis of novel Indolin-2-one derivatives as protein tyrosine phosphatase 1B inhibitors.

一般的な説明Prisms or white crystalline solid.

調製方法

純化方法Recrystallise it from EtOH. The methyl ester has m 74o (from MeOH), and the amide [60310-07-8] M 180.1, has m 192o (needles from H2O, prisms from EtOH). [Beilstein 9 H 480, 9 IV 1722.]

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
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関連反応

43 件

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