3,5-ジブロモフェノール

3,5-Dibromophenol

HCID 12280

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 626-41-5
標準SMILES: Oc1cc(Br)cc(Br)c1
InChIKey: PZFMWYNHJFZBPO-UHFFFAOYSA-N
分子式: C6H4Br2O
平均分子量: 251.9 g/mol
単同位体質量: 249.86289

名称と識別子

優先名称: 3,5-Dibromophenol
IUPAC: 3,5-dibromophenol
現地名: 3,5-ジブロモフェノール
英語名: 3,5-Dibromophenol
分子式: C6H4Br2O
分子量: 251.9

名称と別名

3,5-DIBROMOPHENOLPhenol, 3,5-dibromo-DTXSID70211646RefChem:91445DTXCID00134137629-188-8626-41-53,5-DibromphenolMFCD064113763,5-Dibromophenol, 97%SCHEMBL309955TD1260

名称をさらに表示

3,5-ジブロモフェノール3,5-ジブロモフェノール, 100 µg/mL in Toluene3,5-Dlbromophenol3,5-Dibromophenol>Phenol, 3,5-dibroMo-3 5-DIBROMOPHENOL 973,5-Dibromophenol 98%Phloroglucinol Impurity 153,5-Dibromophenol pure, 98%3,5-Dibromophenol@100 μg/mL in Toluene

AKOS005068134CS-W007905GS-3389SY012996D3820EN300-1137043,5-Dibromo-phenolBCP05888

データベース識別子

CAS: 626-41-5
PubChem CID: 12280
DTXSID: DTXSID70211646
ChEMBL: CHEMBL450082
EC Number: 629-188-8
Nikkaji: J94.907H

物性

構造計算による物性

XLogP: 3.5
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: 9
形式電荷: 0
複雑度: 87

物理化学的性質

融点: 79 · 79-83 °C (lit.)
沸点: 122 °C/3mmHg · 122°C/3mmHg(lit.)
比重(密度): 1.8854 · 1.8854 (rough estimate)
屈折率: 1.538 · 1.5380 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 1 · pK1:8.056 (25°C)
外見: powder to crystal
色: White to Light yellow to Light orange
水溶解度: 水に溶けやすい。メタノールに可溶。
InChI: 1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey: PZFMWYNHJFZBPO-UHFFFAOYSA-N
SMILES: Oc1cc(Br)cc(Br)c1

化学的性質

化学的特性White to brown solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 43 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29081990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects