2,2-ジメチル-1,3-ベンゾジオキソール-4-オール

Bendiocarb phenol

HCID 62765CAS 22961-82-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)Oc2cccc(O)c2O1
InChIKey: CSSWBRMYHJVCPZ-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: Bendiocarb phenol
IUPAC: 2,2-dimethyl-1,3-benzodioxol-4-ol
現地名: 2,2-ジメチル-1,3-ベンゾジオキソール-4-オール
英語名: 2,2-dimethylbenzo[1,3]dioxol-4-ol
分子式: C9H10O3
分子量: 166.17

名称と別名

Bendiocarb phenol22961-82-62,2-Dimethyl-1,3-benzodioxol-4-ol1,3-Benzodioxol-4-ol, 2,2-dimethyl-DTXSID3066845RefChem:561246DTXCID80367821,3Benzodioxol4ol, 2,2dimethyl400-900-72,2-dimethyl-2H-1,3-benzodioxol-4-ol2,2-dimethyl-1,3-dioxaindan-4-olMFCD00667010

名称をさらに表示

2,2-ジメチル-1,3-ベンゾジオキソール-4-オール2,2-ジメチル-2H-1,3-ベンゾジオキソール-4-オール2,2-dimethylbenzo[1,3]dioxol-4-ol2, 2-Dimethyl-4-hydroxy-1,3-benzodioxole

2,2-dimethylbenzo[d][1,3]dioxol-4-ol2,2-Dimethyl-4-hydroxy-1,3-benzodioxoleBendiocarb-phenolRCRA waste no. U364SCHEMBL3156898XAA961822,2-Dimethyl-4-hydroxybenzodioxolaneAKOS006272815

データベース識別子

CAS: 22961-82-6
PubChem CID: 62765
DTXSID: DTXSID3066845
EC Number: 400-900-7
Nikkaji: J743.942C

物性

構造計算による物性

XLogP: 1.8
極性表面積: 38.7 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: 0
重原子数: 12
形式電荷: 0
複雑度: 179

実験および物理化学的性質

Physical Description · 2 件

Bendiocarb phenol is a white crystalline solid.

White solid; [CAMEO]

Kovats Retention Index1277

物理化学的性質

融点: 92 · 92-93 °C
沸点: 239.6 · 239.6±29.0 °C(Predicted)
比重(密度): 1.208 · 1.208±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.61 · 9.61±0.40(Predicted)
EPAの化学物質情報: Bendiocarb phenol (22961-82-6)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Danger

危険有害性情報

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards SummarySee Bendiocarb.

Reactive GroupEthers；Phenols and Cresols

Reactivity Profile · 1 件

BENDIOCARB PHENOL is a phenol. Compounds in this group do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing agents such as hydrides, nitrides, alkali metals, and inorganic sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Nitrated phenols often explode when heated. Many of them form metal salts that tend toward detonation by rather mild shock.

Air and Water ReactionsHydrolyzes rapidly in alkaline media and decomposes above 125 °C.

Hazard Classes and Categories · 3 件

Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Eye damage - category 1

Eye Dam. 1