3,5-ジフルオロ安息香酸

3,5-Difluorobenzoic acid

HCID 101265CAS 455-40-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc(F)cc(F)c1
InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N
分子式: C7H4F2O2
平均分子量: 158.1 g/mol
単同位体質量: 158.01793581

名称と識別子

優先名称: 3,5-Difluorobenzoic acid
IUPAC: 3,5-difluorobenzoic acid
現地名: 3,5-ジフルオロ安息香酸
英語名: 3,5-Difluorobenzoic acid
分子式: C7H4F2O2
分子量: 158.1

名称と別名

3,5-Difluorobenzoic acid455-40-3Benzoic acid, 3,5-difluoro-DTXSID80196536NSC 403726RefChem:91513DTXCID20119027610-261-8GONAVIHGXFBTOZ-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11MFCD000103233,5 difluorobenzoic acid

名称をさらに表示

3,5-ジフルオロ安息香酸3，5‐ジフルオロ安息香酸3,5-DifluorobenzoicRARECHEM AL BO 0255TIMTEC-BB SBB0066633,5-DifluorobenzoicAcid>3,5-Difluorobenzoicacid98%3,5-Difluorobenzoicacid,97%3,5-Difluorobenzoic acid 98%3, 5 - two fluorine benzoic acid

3,5 difluoro benzoic acidSCHEMBL1577143,5-Difluorobenzoic acid, 97%AB01033PS-8818D2596NSC 403726; 3,?5-?Difluoro-benzoic AcidNSC403726

データベース識別子

CAS: 455-40-3
PubChem CID: 101265
DTXSID: DTXSID80196536
EC Number: 610-261-8
Nikkaji: J921.390B

物性

構造計算による物性

XLogP: 1.8
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: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 121 · 121-123 °C (lit.)
沸点: 243.2 · 243.2±20.0 °C(Predicted)
比重(密度): 1.3486 · 1.3486 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（可溶）、メタノール（微量）
酸解離定数(Pka): 3.52 · 3.52±0.10(Predicted)
外見: 個体
色: 白色～淡黄色
BRN: 1940680 · 1940680
InChI: InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC(F)=C1
CAS データベース: 455 · 455-40-3(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzoic acid, 3,5-difluoro- (455-40-3)

化学的性質

化学的特性off-white needles and chunks

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 48 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
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, 3,5-difluoro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent

一般的な説明3,5-Difluorobenzoic acid forms dimers that were stabilized by hydrogen bonds between carboxyl groups. The on-line determination of 3,5-difluorobenzoic acid in water was studied using membrane inlet mass spectrometry with in-membrane preconcentration.

上流・下流製品情報

上流原料

Silane, (2,6-difluorophenyl)triethyl-Silane, (3-bromo-2,6-difluorophenyl)triethyl-(4-bromo-2,6-difluorophenyl)-triethylsilane 3,5-ジフルオロベンズアルデヒド MONOMETHYL CARBONATE SODIUM SALT Benzoic acid, 3,5-difluoro-4-(triethylsilyl)-3,5-ジフルオロ安息香酸エチル炭素ジオン 3,5-ジフルオロフェノール 1-ブロモ-3,5-ジフルオロベンゼン 1,3-ジフルオロベンゼン

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