基本情報
- 標準SMILES
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]- InChIKey
BBEWSMNRCUXQRF-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
- 4-Methyl-3-nitrobenzoic acid
- IUPAC
- 4-methyl-3-nitrobenzoic acid
- 現地名
- 4-メチル-3-ニトロ安息香酸
- 英語名
- 4-Methyl-3-nitrobenzoic acid
- 分子式
- C8H7NO4
- 分子量
- 181.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
96-98-0- PubChem CID
- 7319
- DTXSID
DTXSID6025642- ChEMBL
CHEMBL1488599- UNII
- 4SVO2C6KJ2
- EC Number
- 202-549-3
- Nikkaji
- J62.021A
物性
構造計算による物性
- XLogP
- 1.9
- 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
- 形式電荷
- 0
- 複雑度
- 223
実験および物理化学的性質
Physical Description
Prismatic crystals or off-white powder. (NTP, 1992)
Solid; [CAMEO] Light yellow crystalline solid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 187 · 187-190 °C (lit.)
- 沸点
- 314.24 °C · 314.24°C (rough estimate)
- 比重(密度)
- 1.4283 · 1.4283 (rough estimate)
- 蒸気圧
- 0.001 Pa · 0.001Pa at 20℃
- 屈折率
- 1.5468 · 1.5468 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 0.257 g/リットル · 0.257g/リットル
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 3.66 · 3.66±0.10(Predicted)
- 色
- 白色~淡黄色
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- BRN
- 1874411 · 1874411
- InChI
- 1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
- InChIKey
- BBEWSMNRCUXQRF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1[N+]([O-])=O)C(O)=O
- LogP
- 1.65 at · 1.65 at 23℃ and pH6.3-6.7
- CAS データベース
- 96 · 96-98-0(CAS DataBase Reference)
- EPAの化学物質情報
- 4 · 4-Methyl-3-nitrobenzoic acid (96-98-0)
化学的性質
化学的特性white to light yellow crystal powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.
Warning
H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (14.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (12.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.;There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).;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
Health Hazards
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)
Reactivity Profile
4-METHYL-3-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
First Aid
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
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol 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
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)
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
安全データ
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38-20/21/22-22
- 化審法
- (3)-1510
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22-36-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用4-Methyl-3-nitrobenzoic acid was used in the synthesis of one-dimensional (1D) lanthanide coordination complexes.
一般的な説明Prismatic crystals or off-white powder.
調製方法
純化方法Recrystallise the acid from EtOH. The S-benzylisothiuronium salt has m 167168o (EtOH). The acid chloride [10397-30-5] has m 20-21o, b 185o/36mm, and the methyl ester [7356-11-8] crystallises as pale yellow needles from MeOH with m 51o. [Beilstein 9 H 502, 9 II 334, 9 III 2359.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…