2,4-ジフルオロトルエン

2,4-Difluoro-1-methylbenzene

HCID 67983CAS 452-76-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(F)cc1F
InChIKey: MPXDAIBTYWGBSL-UHFFFAOYSA-N
分子式: C7H6F2
平均分子量: 128.12 g/mol
単同位体質量: 128.04375663

概要

structure in first source

名称と識別子

優先名称: 2,4-Difluoro-1-methylbenzene
IUPAC: 2,4-difluoro-1-methylbenzene
現地名: 2,4-ジフルオロトルエン
英語名: 2,4-Difluorotoluene
分子式: C7H6F2
分子量: 128.12

名称と別名

2,4-Difluorotoluene452-76-62,4-Difluoro-1-methylbenzeneDifluorotolueneRMK2YU8CT4NSC-3465DTXSID701964292F-tolueneRefChem:82431DTXCID30118920207-211-9Benzene, 2,4-difluoro-1-methyl-

名称をさらに表示

2,4-ジフルオロトルエン1,3-ジフルオロ-4-メチルベンゼン1-メチル-2,4-ジフルオロベンゼン2,4‐ジフルオロトルエン2,4-ジフルオロ-1-メチルベンゼン2,4-Difluorobenzyl2,4-DIFLUOROTOLUNE2,4-DIFLUOROTOLUINE2,4-Difluorotoluene99%2,4-Difluorotoluene 99%2,4-Difluorotoluene, 98+%2.4-Difluoro methyl benzene1-Methyl-2,4-difluorobenzene

2,4-difluoro-tolueneMFCD000003322,4-DIFLUORO-1-METHYL-BENZENEEINECS 207-211-9UNII-RMK2YU8CT4SCHEMBL60954SCHEMBL96362SCHEMBL99060

データベース識別子

CAS: 452-76-6
PubChem CID: 67983
DTXSID: DTXSID70196429
UNII: RMK2YU8CT4
EC Number: 207-211-9
Nikkaji: J150.023F

物性

構造計算による物性

XLogP: 2.5
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 92.9

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials PropertiesHindering potential

Physical DescriptionColorless liquid with an aromatic odor; [Alfa Aesar MSDS]

物理化学的性質

融点: -35 °C · -35 °C
沸点: 113 · 113-117 °C (lit.)
比重(密度): 1.12 g/mL · 1.12 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.449(lit.)
闪点: 59 °F · 59 °F
貯蔵温度: 2 · Sealed in dry,2-8°C
外見: 液体
比重: 1.12 · 1.120
色: 無色透明
BRN: 1931681 · 1931681
InChI: InChI=1S/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
InChIKey: MPXDAIBTYWGBSL-UHFFFAOYSA-N
SMILES: C1(C)=CC=C(F)C=C1F
CAS データベース: 452 · 452-76-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Difluorotoluene(452-76-6)

化学的性質

化学的特性colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationBenzene, 2,4-difluoro-1-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryHighly flammable; A skin and strong eye irritant; [Alfa Aesar MSDS] See Toluene.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29039990
risk_code: 11
消防法: 危-4-1-II
hazard_code: F,F+
hazard_note: Flammable
safety_code: 16-29-33
hazard_class: 3
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用2,4-Difluorotoluene was used in the synthesis of new hydrophobic isosteres of pyrimidines and purine nucleosides.

一般的な説明2,4-Difluorotoluene was synthesized as a nucleotide analog and was incorporated into DNA and undergoes replication by DNA polymerase enzymes.