CAS 103068-41-3 4-Fluoro-1,3-dihydroxybenzene (HCID 10558640)

基本情報

CAS: 103068-41-3
標準SMILES: Oc1ccc(F)c(O)c1
InChIKey: XPOIJNIQXJYQOV-UHFFFAOYSA-N
分子式: C6H5FO2
平均分子量: 128.1 g/mol
単同位体質量: 128.02735756

名称と識別子

優先名称: 4-Fluoro-1,3-dihydroxybenzene
IUPAC: 4-fluorobenzene-1,3-diol
現地名: 4-フルオロレゾルシノール
英語名: 4-Fluoro-1,3-benzenediol
分子式: C6H5FO2
分子量: 128.1

名称と別名

4-Fluoro-1,3-dihydroxybenzeneRefChem:522999634-416-44-Fluororesorcinol103068-41-34-fluorobenzene-1,3-diol4-Fluoro-1,3-benzenediolMFCD037890741-Fluoro-2,4-dihydroxybenzene1,3-Benzenediol, 4-fluoro-4fluororesorcinol4-fluoroben-zene-1,3-diol

名称をさらに表示

4-フルオロレゾルシノール4-フルオロレソルシノール1-フルオロ-2,4-ジヒドロキシベンゼン4‐フルオロレソルシノール4-フルオロベンゼン-1,3-ジオール4-Fluororesorcinol>4-Fluoro-1,3-benzenediol4-Fluororesorcinol, 97%,2,4-dihydroxyfluorobenzene4-Fluorobenzene-1,3-diol 98%

HY-W003112TS-016764-Fluoro-1,3-benzenediol; 4-Fluoro-1,3-dihydroxybenzene;BCP26770FT-06014564-Fluororesorcinol, 97%SCHEMBL701084SCHEMBL4866872

データベース識別子

CAS: 103068-41-3
PubChem CID: 10558640
DTXSID: DTXSID90441640
ChEMBL: CHEMBL2332777
EC Number: 634-416-4
Nikkaji: J812.313F

物性

構造計算による物性

XLogP: 1.4
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 97

物理化学的性質

融点: 96 · 96-100 °C
沸点: 240.8 · 240.8±10.0 °C(Predicted)
比重(密度): 1.415 · 1.415±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 8.49 · 8.49±0.10(Predicted)
色: 茶色
InChI: InChI=1S/C6H5FO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey: XPOIJNIQXJYQOV-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(F)C(O)=C1
CAS データベース: 103068 · 103068-41-3(CAS DataBase Reference)

化学的性質

化学的特性4-Fluoro-1,3-benzenediol is Brown Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.