3,5-ジフルオロマンデル酸

3,5-Difluoromandelic acid

HCID 588648

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基本情報

CAS: 132741-31-2
標準SMILES: O=C(O)C(O)c1cc(F)cc(F)c1
InChIKey: PHMLPPFFMSRWBK-UHFFFAOYSA-N
分子式: C8H6F2O3
平均分子量: 188.13 g/mol
単同位体質量: 188.02850049

名称と識別子

優先名称: 3,5-Difluoromandelic acid
IUPAC: 2-(3,5-difluorophenyl)-2-hydroxyacetic acid
現地名: 3,5-ジフルオロマンデル酸
英語名: 3,5-Difluoromandelic acid
分子式: C8H6F2O3
分子量: 188.13

名称と別名

3,5-Difluoromandelic acid132741-31-2DTXSID10343273RefChem:91519DTXCID70294353PHMLPPFFMSRWBK-UHFFFAOYSA-N2-(3,5-difluorophenyl)-2-hydroxyacetic acidMFCD00061300Benzeneacetic acid, 3,5-difluoro-alpha-hydroxy-3,5-Difluoromandelic acid, 97%3,5-Difluoromandelicacid(3,5-Difluoro-phenyl)-hydroxy-acetic acid

名称をさらに表示

3,5-ジフルオロマンデル酸3,5-Difluoromandelic acid 97%3,5-DIFLUOROMANDELIC ACID 98+%S-(+)-3.5-DifluoroMandelic Acid-hydroxy-3,5-difluorophenylacetic acid3,5-DIFLUORO-A-HYDROXYPHENYLACETIC ACIDà-hydroxy-3,5-difluorophenylacetic acid3,5-Difluoro-a-hydroxybenzeneacetic acid3,5-Difluoro-α-hydroxybenzeneacetic acid

Z1203161883(3,5-Difluorophenyl)(hydroxy)acetic acidAM200609152-(3,5-difluorophenyl)-2-hydroxy-acetic acid3,5-difluoro-mandelic acidA806491SCHEMBL851355orb3031307

データベース識別子

CAS: 132741-31-2
PubChem CID: 588648
DTXSID: DTXSID10343273
EC Number: 670-875-7
Nikkaji: J3.016.605A

物性

構造計算による物性

XLogP: 1
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 188

物理化学的性質

融点: 135 · 135-139 °C (lit.)
沸点: 306.5 · 306.5±37.0 °C(Predicted)
比重(密度): 1.522 · 1.522±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystalline solid
酸解離定数(Pka): 3.1 · 3.10±0.10(Predicted)
色: White
InChI: 1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey: PHMLPPFFMSRWBK-UHFFFAOYSA-N
SMILES: OC(C(O)=O)c1cc(F)cc(F)c1
CAS データベース: 132741 · 132741-31-2(CAS DataBase Reference)

化学的性質

化学的特性White 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 6 reports by companies from 3 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: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

一般的な説明3,5-Difluoromandelic acid is also known as α-hydroxy-3,5-difluorophenylacetic acid. Racemic 3,5-difluoromandelic acid undergoes optical resolution in the presence of (1R,2R)-(-)-pseudoephedrine in isopropanol to afford (S)-form.