2,3,4,5,6-Pentafluorobenzyl Alcohol (HCID 9923)

概要

2,3,4,5,6-pentafluorobenzyl alcohol is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.

名称と識別子

優先名称: 2,3,4,5,6-Pentafluorobenzyl Alcohol
IUPAC: (2,3,4,5,6-pentafluorophenyl)methanol
現地名: ペンタフルオロベンジルアルコール
英語名: 2,3,4,5,6-Pentafluorobenzyl alcohol
分子式: C7H3F5O
分子量: 198.09

名称と別名

2,3,4,5,6-Pentafluorobenzyl alcohol440-60-8(Perfluorophenyl)methanolPentafluorobenzyl alcohol(2,3,4,5,6-Pentafluorophenyl)methanol(Pentafluorophenyl)methanolBenzenemethanol, 2,3,4,5,6-pentafluoro-FYY8AJK1SPNSC-97003CHEBI:44903DTXSID001960135FBzOH

名称をさらに表示

ペンタフルオロベンジルアルコール2,3,4,5,6-ペンタフルオロベンジルアルコール2,3,4,5,6-ペンタフルオロベンゼン-1-メタノール2,3,4,5,6-ペンタフルオロベンゼンメタノールペンタフルオロベンジルアルコール2,3,4,5,6‐ペンタフルオロベンジルアルコール(2,3,4,5,6-ペンタフルオロフェニル)メタノール(Hydroxymethyl)peRARECHEM AL BD 0017pentaflurobenzenenitrilePENTAFLUOROPHENYLMETHANOLPentafluorobenzylAlcohol>Pentafluorobenzylalcohol,98%N-butyl-7-methyl-6-purinaminePentafluorobenzyl alcohol 98%

RefChem:81228DTXCID10118504207-126-7(Hydroxymethyl)pentafluorobenzeneMFCD00004602NSC 97003Maybridge3_000177BENZYL ALCOHOL, 2,3,4,5,6-PENTAFLUORO-

データベース識別子

CAS: 440-60-8
PubChem CID: 9923
DTXSID: DTXSID00196013
ChEBI: CHEBI:44903
UNII: FYY8AJK1SP
EC Number: 207-126-7
Nikkaji: J150.865B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 162

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 37 · 37-38 °C(lit.)
沸点: 114 · 114-115 °C60 mm Hg(lit.)
比重(密度): 1.4485 · 1.4485 (estimate)
闪点: 190 °F · 190 °F
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 13.07 · 13.07±0.10(Predicted)
色: 白色低融点
BRN: 2052669 · 2052669
InChI: InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
InChIKey: PGJYYCIOYBZTPU-UHFFFAOYSA-N
SMILES: C1(CO)=C(F)C(F)=C(F)C(F)=C1F
CAS データベース: 440 · 440-60-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3,4,5,6-Pentafluorobenzyl alcohol(440-60-8)

化学的性質

化学的特性white crystalline mass

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2,3,4,5,6-Pentafluorobenzylalcohol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: DP0695000
hs_code: 29062900
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-36/37/39-26-22-24/25
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2,3,4,5,6-Pentafluorobenzyl alcohol was used in the synthesis of pentafluorobenzyloxy substituted metal-free phthalocyanine.

一般的な説明Structures of complex of horse liver alchohol dehydrogenase enzyme with 2,3,4,5,6-pentafluorobenzyl alcohol has been investigated by X-ray crystallography.