3,5-ジフルオロフェニル酢酸

3,5-Difluorophenylacetic acid

HCID 145424

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基本情報

CAS: 105184-38-1
標準SMILES: O=C(O)Cc1cc(F)cc(F)c1
InChIKey: IGGNSAVLXJKCNH-UHFFFAOYSA-N
分子式: C8H6F2O2
平均分子量: 172.13 g/mol
単同位体質量: 172.03358587

名称と識別子

優先名称: 3,5-Difluorophenylacetic acid
IUPAC: 2-(3,5-difluorophenyl)acetic acid
現地名: 3,5-ジフルオロフェニル酢酸
英語名: 3,5-Difluorophenylacetic acid
分子式: C8H6F2O2
分子量: 172.13

名称と別名

3,5-Difluorophenylacetic acid105184-38-1DTXSID40146996RefChem:486854DTXCID3069487626-119-32-(3,5-difluorophenyl)acetic acid(3,5-difluorophenyl)acetic acidMFCD000103163,5-DifluorophenylaceticacidBenzeneacetic acid, 3,5-difluoro-Benzeneaceticacid, 3,5-difluoro-

名称をさらに表示

3,5-ジフルオロフェニル酢酸3,5‐ジフルオロフェニル酢酸3,5-ジフルオロフェニル酢酸, 99%3,5-ジフルオロベンゼン酢酸2-(3,5-ジフルオロフェニル)酢酸TIMTEC-BB SBB006660RARECHEM AL BO 06313,5-Difluorophenylac3,5-Difluorobenzeneaceticacid3,5-DifluorophenylaceticAcid>3,5-Difluorophenylaceticacid99%3,5-Difluorophenylacetic acid 99%

(3,5-difluoro-phenyl)-acetic acidSCHEMBL85123,5difluorophenylacetic acid3,5 difluorophenylacetic acid3,5-difluorophenyl acetic acidorb30316053,5-di-fluoro-phenyl acetic acidFr12158

データベース識別子

CAS: 105184-38-1
PubChem CID: 145424
DTXSID: DTXSID40146996
EC Number: 626-119-3
Nikkaji: J905.523A

物性

構造計算による物性

XLogP: 1.6
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: 2
重原子数: 12
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 68 · 68-70 °C (lit.)
沸点: 219 °C · 219°C (rough estimate)
比重(密度): 1.301 · 1.3010 (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): 3.9 · 3.90±0.10(Predicted)
色: White to Light yellow
BRN: 3605064 · 3605064
InChI: InChI=1S/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey: IGGNSAVLXJKCNH-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(F)=CC(F)=C1
CAS データベース: 105184 · 105184-38-1(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystalline 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 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37/39-22-22/26/36/37/39
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

応用分野 · 3 件

用途有機合成原料。

使用3,5-Difluorophenylacetic acid has been used in the synthesis of:N-[N-(3,5-difluorophenylacetyl)-L-alanyl]-L-phenylglycine tert-butyl esterN-acylalanine

一般的な説明3,5-Difluorophenylacetic acid is an important pharmaceutical intermediate.