tert-ブチルピロカテコール

tert-Butylcatechol

HCID 77643CAS 27213-78-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)c1cccc(O)c1O
InChIKey: JIGUICYYOYEXFS-UHFFFAOYSA-N
分子式: C10H14O2
平均分子量: 166.22 g/mol
単同位体質量: 166.09937969

名称と識別子

優先名称: tert-Butylcatechol
IUPAC: 3-tert-butylbenzene-1,2-diol
現地名: tert-ブチルピロカテコール
英語名: tert-Butylcatechol
分子式: C10H14O2
分子量: 166.22

名称と別名

tert-Butylcatechol27213-78-11,2-Benzenediol, (1,1-dimethylethyl)-06J124VX0ORefChem:8965473-(tert-Butyl)benzene-1,2-diol4026-05-53-tert-butylbenzene-1,2-diol3-tert-Butylpyrocatechol3-tert-butylcatecholtert-Butylpyrocatecholt-butylcatechol

名称をさらに表示

(tert-ブチル)-1,2-ベンゼンジオールtert-ブチルピロカテコール(1,1-dimethylethyl)-2-benzenediol2-Benzenediol,(1,1-dimethylethyl)-1

3-(tert-Butyl)-1,2-benzenediolMFCD00515124t-butylpyrocatecholtert-butyl catecholtert.-butylcatechol29863-27-2SCHEMBL36109UNII-06J124VX0O

データベース識別子

CAS: 27213-78-1、4026-05-5
PubChem CID: 77643
DTXSID: DTXSID201367483
UNII: 47F26P1WUE
EC Number: 223-695-4、248-325-9
Nikkaji: J141.449F

物性

構造計算による物性

XLogP: 2.9
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 148

実験および物理化学的性質

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

物理化学的性質

融点: 55 °C · 55 °C
沸点: 160 · 160-170 °C(Press: 4-5 Torr)
EPAの化学物質情報: 1 · 1,2-Benzenediol, (1,1-dimethylethyl)- (27213-78-1)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,2-Benzenediol, (1,1-dimethylethyl)-

1,2-Benzenediol, (1,1-dimethylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - tert-butyl catechol: Human health tier II assessment

Hazard Classes and Categories · 2 件

Acute Tox. 4 (28.6%)

Acute toxicity (ingestion) - category 4