基本情報
- 標準SMILES
Cc1c(C(=O)O)cccc1[N+](=O)[O-]- InChIKey
YPQAFWHSMWWPLX-UHFFFAOYSA-N- 分子式
- C8H7NO4
- 平均分子量
- 181.15 g/mol
- 単同位体質量
- 181.0375077
概要
2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Methyl-3-nitrobenzoic acid
- IUPAC
- 2-methyl-3-nitrobenzoic acid
- 現地名
- 2-メチル-3-ニトロ安息香酸
- 英語名
- 2-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
1975-50-4- PubChem CID
- 16096
- DTXSID
DTXSID7025637- ChEMBL
CHEMBL1487536- UNII
- 0SI17D349B
- EC Number
- 217-826-4
- Nikkaji
- J199.793I
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
- 形式電荷
- 0
- 複雑度
- 223
実験および物理化学的性質
物理化学的性質
- 融点
- 182 · 182-184 °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
- 酸解離定数(Pka)
- 3.03 · 3.03±0.20(Predicted)
- 色
- White to Light red to Green
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- BRN
- 2050096 · 2050096
- Henry's Law Constant
- 2.2 · 2.2×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- InChI
- InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
- InChIKey
- YPQAFWHSMWWPLX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1C
- CAS データベース
- 1975 · 1975-50-4(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Methyl-3-nitrobenzoic acid (1975-50-4)
化学的性質
化学的特性white crystal powder
安全と法規制
GHS分類
GHS Classification
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 45 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
Reactivity Profile
2-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.
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.
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)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 36/37/38-20/21/22
- 化審法
- (3)-4284
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39-22
- 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
用途有機合成原料。
使用2-Methyl-3-nitrobenzoic acid was used as starting reagent in the synthesis of methyl 2-methyl-3-nitrobenzoate and 2,3-unsubstituted indoles.
一般的な説明Fine needles or light beige powder.
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