3-Aminobenzoic Acid (HCID 7419)

名称と識別子

優先名称: 3-Aminobenzoic Acid
IUPAC: 3-aminobenzoic acid
現地名: 3-アミノ安息香酸
英語名: 3-Aminobenzoic acid
分子式: C7H7NO2
分子量: 137.14

名称と別名

3-AMINOBENZOIC ACID99-05-8m-Aminobenzoic acidm-CarboxyanilineBenzoic acid, 3-amino-3-CarboxyanilineMABAG2X3B3O37UNSC-15012DTXSID3059183CHEBI:42682meta-aminobenzoic acid

名称をさらに表示

3-アミノ安息香酸3-カルボキシアニリン5-アミノ安息香酸m-カルボキシアニリンm-アミノ安息香酸3アミノ安息香酸M‐アミノ安息香酸3-aminobenzoicMETA AMINO BENZOIC ACID3-Abz-OHH-3-ABZ-OHH-M-ABZ-OHBenzaminicacid

RefChem:92961DTXCID8049092202-724-4Benzoic acid, m-amino-Aniline-3-carboxylic acidMFCD00007795Mesalazine EP Impurity Dm-Aminobenzoesaeure

データベース識別子

CAS: 99-05-8
PubChem CID: 7419
DTXSID: DTXSID3059183
ChEMBL: CHEMBL307782
ChEBI: CHEBI:42682
UNII: G2X3B3O37U
EC Number: 202-724-4
Nikkaji: J43.331D

物性

構造計算による物性

XLogP: 0.1
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 136

実験および物理化学的性質

LogP0.65

Solubility · 2 件

5.9 mg/mL at 15 °C

>20.6 [ug/mL] (The mean of the results at pH 7.4)

Melting Point173 °C

Vapor Pressure0.000278 [mmHg]

Physical Description · 2 件

Solid; [Merck Index]

Solid

Ionization Efficiency · 6 件

Positive

3.25

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点: 178 · 178-180 °C(lit.)
沸点: 251.96 °C · 251.96°C (rough estimate)
比重(密度): 1 · 1,51 g/cm3
屈折率: 1.5323 · 1.5323 (estimate)
闪点: 150 °C · 150 °C
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 5.9 g/L · 5.9g/L(15℃)
酸解離定数(Pka): 4.78 · 4.78(at 25℃)
外見: 粉
色: 白褐色からベージュ褐色
臭い (Odor): 無臭
水溶解度: 5.9 g/L · 5.9g/L(15℃)
Merck: 14 · 14,421
BRN: 471603 · 471603
Henry's Law Constant: 3.7 · 3.7×106 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N
SMILES: Nc1cccc(c1)C(O)=O
LogP: 0.65 · 0.650
CAS データベース: 99 · 99-05-8(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-amino-(99-05-8)
EPAの化学物質情報: 3 · Benzoic acid, 3-amino- (99-05-8)

化学的性質

化学的特性White to off white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (78.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.2%): 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 52 reports by companies from 9 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 · 3 件

Chemical: Benzoic acid, 3-amino-

Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177

Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryMay cause irritation; May induce methemoglobinemia; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (78.8%)；Skin Irrit. 2 (98.1%)；Eye Irrit. 2 (98.1%)；STOT SE 3 (96.2%)

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

法規制情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3-amino-

Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177

Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 2
tsca: TSCA listed
rtecs: DG1225000
hs_code: 29224995
risk_code: 22-36/37/38
化審法: (3)-1454
hazard_code: Xn,Xi
safety_code: 26-37/39-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-amino-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.

一般的な説明3-Aminobenzoic acid, popularly known as Mesalazine Impurity E, is a related compound of anti-inflammatory agent Mesalazine. Mesalazine belongs to a group of drugs referred to as aminosalicylates and is generally used in the treatment of inflammatory bowel disease.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.

調製方法

製造方法3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.

純化方法Crystallise the acid from water. [Beilstein 14 IV 1092.]

上流・下流製品情報

上流原料

安息香酸ナトリウム 3-ニトロ安息香酸水和物塩化パラジウム(II)鉄粉

下流製品

3-Chlorosulfonyl-benzoic acid methyl ester 2-Trifluoromethylquinoline-7-carboxylic acid 3-(メタンスルホニルアミノ)安息香酸 3-アミノ安息香酸メチル 3-アミノ安息香酸エチル 3-アミノ-2,4,6-トリヨード安息香酸 3-ヨード安息香酸 3,3'-[カルボニルビス[イミノ(3-メトキシ-4,1-フェニレン)アゾ]]ビス(安息香酸)二ナトリウム 3-(1H-ピラゾール-1-イル)安息香酸 5-キノリンカルボン酸 3-アミノベンゼンメタノール 3-[(2S,4S)-1-{[(4-ニトロフェニル)メトキシ]カルボニル}-4-スルファニルピロリジン-2-アミド]安息香酸

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3-アミノ安息香酸

基本情報