3-フルオロ-4-メチル安息香酸

3-Fluoro-p-toluic acid

HCID 67687

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 350-28-7
標準SMILES: Cc1ccc(C(=O)O)cc1F
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
分子式: C8H7FO2
平均分子量: 154.14 g/mol
単同位体質量: 154.04300768

名称と識別子

優先名称: 3-Fluoro-p-toluic acid
IUPAC: 3-fluoro-4-methylbenzoic acid
現地名: 3-フルオロ-4-メチル安息香酸
英語名: 3-Fluoro-4-methylbenzoic acid
分子式: C8H7FO2
分子量: 154.14

名称と別名

3-Fluoro-4-methylbenzoic acid350-28-73-Fluoro-p-toluic acidEINECS 206-498-83-fluoro-tolic acidDTXSID50188529NSC 56683RefChem:501927DTXCID60111020206-498-8InChI=1/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,113-Fluoro-4-Methyl-Benzoic Acid

名称をさらに表示

3-フルオロ-4-メチル安息香酸3‐フルオロ‐4‐メチル安息香酸3-フルオロ-p-トルイル酸RARECHEM AL BO 0761TIMTEC-BB SBB0040343-FFLUORO-4-METHYLBENZOIC ACID3-Fluoro-4-methylbenzoicacid97%3-Fluoro-4-methylbenzoicAcid>Benzoic acid, 3-fluoro-4-methyl-3-Fluoro-4-methylbenzoic acid 97%3-Fluoro-4-Methylbenzoic acid, 97% 2.5GR

BENZOIC ACID, 3-FLUORO-4-METHYL-MFCD000024903-fluoro4-methylbenzoic acidSTL169011BH-0441SY013052F0552AB00443495-03

データベース識別子

CAS: 350-28-7
PubChem CID: 67687
DTXSID: DTXSID50188529
EC Number: 206-498-8
Nikkaji: J193.814B

物性

構造計算による物性

XLogP: 1.9
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 169 · 169-171 °C (lit.)
沸点: 203.5 °C · 203.5°C (rough estimate)
比重(密度): 1.185 · 1.1850 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.03 · 4.03±0.10(Predicted)
色: White to Light yellow
BRN: 2574141 · 2574141
InChI: 1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1F)C(O)=O
CAS データベース: 350 · 350-28-7(CAS DataBase Reference)

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 · 4 件

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25-22-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
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-fluoro-4-methyl-: ACTIVE

応用分野

用途有機合成原料。

使用3-Fluoro-4-toluic Acid was used in the synthesis of cyclooxygenase selective and orally active antiinflammatory agents. It was also used to prepare benzamide derivatives as Bcr-Abl kinase inhibitors.

上流・下流製品情報

上流原料

下流製品

3-フルオロ-4-メチルベンジルアルコール 3-フルオロ-4-ホルミル安息香酸 (3-Fluoro-4-methylphenyl)(piperazin-1-yl)methanone hydrochloride

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

化合物ノート

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