2,3-ジフルオロベンジルアルコール

2,3-Difluorobenzyl Alcohol

HCID 447153CAS 75853-18-8

部分構造検索類似構造を探す

基本情報

標準SMILES: OCc1cccc(F)c1F
InChIKey: JSFGDUIJQWWBGY-UHFFFAOYSA-N
分子式: C7H6F2O
平均分子量: 144.12 g/mol
単同位体質量: 144.03867113

名称と識別子

優先名称: 2,3-Difluorobenzyl Alcohol
IUPAC: (2,3-difluorophenyl)methanol
現地名: 2,3-ジフルオロベンジルアルコール
英語名: 2,3-Difluorobenzyl alcohol
分子式: C7H6F2O
分子量: 144.12

名称と別名

2,3-Difluorobenzyl alcohol75853-18-8(2,3-Difluorophenyl)methanolBenzenemethanol, 2,3-difluoro-2,3-DifluorobenzenemethanolI14VR7T96OUNII-I14VR7T96OCHEBI:41883DTXSID70332244RefChem:8164623-Difluorobenzyl alcoholDTXCID20283338

名称をさらに表示

2，3ジフルオロベンジルアルコ-ル2,3-ジフルオロベンジルアルコール2,3-ジフルオロベンジルアルコール, 97%RARECHEM AL BD 02112,3-Difluorophenyl alcohol2,3-difluoro-Benzenemethanol2,3-Difluorobenzylalcohol98%2,3-Difluorobenzyl Alcohol >2,3-Difluorobenzyl alcohol,94%2,3-Difluorobenzyl alcohol 98%

625-951-4922-760-0JSFGDUIJQWWBGY-UHFFFAOYSA-NMFCD000103122,3-difluorobenzylalcohol(2,3-difluorophenyl)methan-1-olSBB0636622,3-Difluorophenylalcohol

データベース識別子

CAS: 75853-18-8
PubChem CID: 447153
DTXSID: DTXSID70332244
ChEMBL: CHEMBL1232182
ChEBI: CHEBI:41883
UNII: I14VR7T96O
EC Number: 625-951-4、922-760-0

物性

構造計算による物性

XLogP: 1.2
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: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 108

物理化学的性質

沸点: 101.45 °C · 101.45°C (rough estimate)
比重(密度): 1.282 g/mL · 1.282 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.492(lit.)
闪点: 201 °F · 201 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
酸解離定数(Pka): 13.61 · 13.61±0.10(Predicted)
比重: 1.282 · 1.282
色: 無色透明～淡褐色
水溶解度: 水にわずかに溶ける。
BRN: 7089243 · 7089243
InChI: 1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
InChIKey: JSFGDUIJQWWBGY-UHFFFAOYSA-N
SMILES: OCc1cccc(F)c1F
CAS データベース: 75853 · 75853-18-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3-Difluorobenzyl alcohol(75853-18-8)

化学的性質

化学的特性Clear colorless to pale brown liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Danger

H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (86.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 45 reports by companies.；There are 4 notifications provided by 44 of 45 reports by companies with hazard statement code(s).；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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)；Eye Dam. 1 (86.7%)；Eye Irrit. 2 (11.1%)

安全データ

wgk: 3
hs_code: 29062990
risk_code: 41-36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-39-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Dam. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用It is used to produce 1-bromomethyl-2,3-difluoro-benzene with reagent PBr3 and solvent toluene at the temperature of 100°C for 1 hour. 2,3-Difluorobenzyl alcohol may be used in chemical synthesis studies.