4-ブロモ-2,6-ジメチルフェノール

4-Bromo-2,6-dimethylphenol

HCID 16919CAS 2374-05-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(Br)cc(C)c1O
InChIKey: ZLVFYUORUHNMBO-UHFFFAOYSA-N
分子式: C8H9BrO
平均分子量: 201.06 g/mol
単同位体質量: 199.98367701

名称と識別子

優先名称: 4-Bromo-2,6-dimethylphenol
IUPAC: 4-bromo-2,6-dimethylphenol
現地名: 4-ブロモ-2,6-ジメチルフェノール
英語名: 4-Bromo-2,6-dimethylphenol
分子式: C8H9BrO
分子量: 201.06

名称と別名

4-Bromo-2,6-dimethylphenol2374-05-24-Bromo-2,6-xylenolPhenol, 4-bromo-2,6-dimethyl-2,6-XYLENOL, 4-BROMO-PE2VSV8GBMNSC-63922DTXSID9062354RefChem:519160DTXCID0036928219-153-12,6-dimethyl-4-bromophenol

名称をさらに表示

4-ブロモ-2,6-ジメチルフェノール4-ブロモ-2,6-キシレノール2,6-ジメチル-4-ブロモフェノール4ブロモ2，6ジメチルフェノ-ル4-ブロモ-2,6-ジメチルフェノール, 97%AKOS BBB/3734-bromo-6-xylenolBROMO(4-)2,6-XYLENOL4-Bromo-2,6-xylenol 97%4-Bromo-2,6-dimethylphenol 99%

MFCD00002314BROMODIMETHYLPHENOL58170-30-24-bromo-2,6-dimethyl-phenolNSC639222, 4-bromo-NCIOpen2_0027444-bromo-2,6 dimethylphenol

データベース識別子

CAS: 2374-05-2、58170-30-2
PubChem CID: 16919
DTXSID: DTXSID9062354
UNII: PE2VSV8GBM
EC Number: 219-153-1
Nikkaji: J107.277C

物性

構造計算による物性

XLogP: 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: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 104

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

DrugsPharmaceuticals

Physical DescriptionRed or light brown crystalline powder with a phenolic odor; [Alfa Aesar MSDS]

物理化学的性質

融点: 74 · 74-78 °C (lit.)
沸点: 195.33 °C · 195.33°C (rough estimate)
比重(密度): 1.3646 · 1.3646 (rough estimate)
屈折率: 1.565 · 1.5650 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 10.1 · 10.10±0.23(Predicted)
色: White to Light yellow to Light orange
水溶解度: 水にわずかに溶ける。
BRN: 1862399 · 1862399
InChI: InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
InChIKey: ZLVFYUORUHNMBO-UHFFFAOYSA-N
SMILES: C1(O)=C(C)C=C(Br)C=C1C
CAS データベース: 2374 · 2374-05-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Phenol, 4-bromo-2,6-dimethyl-(2374-05-2)
EPAの化学物質情報: 4 · Phenol, 4-bromo-2,6-dimethyl- (2374-05-2)

化学的性質

化学的特性LIGHT PINK-BEIGE TO BROWN CRYSTALS OR POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 47 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

Hazards SummaryIntraperitoneal LD50 (mouse) = 650 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See Xylenol.

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: ZE6780000
ridadr: UN 2811 6.1/PG 3
hs_code: 29081990
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

UsesUse (kg; approx.) in Germany (2009): >100

General Manufacturing InformationPhenol, 4-bromo-2,6-dimethyl-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用It is used as a preservatives for coatings, slurries and to control microbial fouling in paper mills , oil field and leather process and water treatment process against microbial attack.

一般的な説明Iodine initiated polymerization of 4-bromo-2,6-xylenol in tetrahydrofuran solution has been investigated. 4-Bromo-2,6-xylenol on bromination in chloroform or carbobn tetrachloride yields 3,4-dibromo-2,6-xylenol and 3,4,5-tribromo-2,6-xylenol.