2,4-Difluorobenzoic acid (HCID 74102)

名称と識別子

優先名称: 2,4-Difluorobenzoic acid
IUPAC: 2,4-difluorobenzoic acid
現地名: 2,4-ジフルオロ安息香酸
英語名: 2,4-Difluorobenzoic acid
分子式: C7H4F2O2
分子量: 158.1

名称と別名

2,4-Difluorobenzoic acid1583-58-0Benzoic acid, 2,4-difluoro-EINECS 216-430-9DTXSID00166397NSC 10312RefChem:82423DTXCID0088888216-430-9InChI=1/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11NJYBIFYEWYWYAN-UHFFFAOYSA-NMFCD00011670

名称をさらに表示

2,4-ジフルオロ安息香酸RARECHEM AL BO 02452,4-Difluorobenzoic4-Difluorobenzoic acid2,4-Difuorobenzoic acid2,4-diflurobenzoic acid2,4-Difluorobenzonicacid2,4 diflouro benzoic acid

2,4-Difluorobenzoicacid2,4-dfba2,4-Difluorobenzoic acid; NSC 103122,4-Difluoro-benzoic acidNSC103122,4-difluorbenzoic acid2,4-difluorobezoic acid2,4 difluorobenzoic acid

データベース識別子

CAS: 1583-58-0
PubChem CID: 74102
DTXSID: DTXSID00166397
EC Number: 216-430-9
Nikkaji: J206.821D

物性

構造計算による物性

XLogP: 1.9
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: 1
重原子数: 11
形式電荷: 0
複雑度: 161

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

Physical DescriptionWhite, odorless crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 188 · 188-190 °C (lit.)
沸点: 239.5 · 239.5±20.0 °C(Predicted)
比重(密度): 1.3486 · 1.3486 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.21 · 3.21±0.10(Predicted)
色: 淡いオレンジから淡いピンク
水溶解度: 溶ける
BRN: 973355 · 973355
InChI: InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey: NJYBIFYEWYWYAN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1F
CAS データベース: 1583 · 1583-58-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Difluorobenzoic acid(1583-58-0)
EPAの化学物質情報: 2 · Benzoic acid, 2,4-difluoro- (1583-58-0)

化学的性質

化学的特性white to light yellow crystal 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 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 2,4-difluoro-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

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

用途と製造

General Manufacturing InformationBenzoic acid, 2,4-difluoro-: ACTIVE

応用分野

使用2,4-Difluorobenzoic Acid (cas# 1583-58-0) is a compound useful in organic synthesis.

一般的な説明Molecular conformation, vibrational and electronic transition analysis of 2,4-difluorobenzoic acid has been investigated by experimental techniques (FT-IR, FT-Raman and UV) and quantum chemical calculations.