基本情報
- CAS
6390-69-8- 標準SMILES
CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1- InChIKey
GDGDLBOVIAWEAD-UHFFFAOYSA-N- 分子式
- C28H42O2
- 平均分子量
- 410.6 g/mol
- 単同位体質量
- 410.31848058
名称と識別子
- 優先名称
- 3,3',5,5'-Tetrakis(1,1-dimethylethyl)(1,1'-biphenyl)-2,2'-diol
- IUPAC
- 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenol
- 現地名
- 3,3',5,5'-テトラ-tert-ブチル-2,2'-ジヒドロキシビフェニル
- 英語名
- 2,2'-dihydroxy-3,3',5,5'-tetra-tert-butylbiphenyl
- 分子式
- C28H42O2
- 分子量
- 410.63
名称と別名
6390-69-83,3',5,5'-tetra-tert-butylbiphenyl-2,2'-diol2,2'-Dihydroxy-3,3',5,5'-tetra-tert-butylbiphenylL9W97XDT3CDTXSID10884292(1,1'-Biphenyl)-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-RefChem:5063872,2-DTTBBDTXCID9010237433,3',5,5'-Tetrakis(1,1-dimethylethyl)(1,1'-biphenyl)-2,2'-diol407-920-5
名称をさらに表示
3,3',5,5'-テトラ-tert-ブチル-2,2'-ジヒドロキシ-1,1'-ビフェニル3,3',5,5'-テトラtert-ブチルビフェニル-2,2'-ジオール3,3',5,5'-テトラ-tert-ブチルビフェニル-2,2'-ジオール4,4',6,6'-テトラ-tert-ブチル-2,2'-ビ(フェノール)3,3',5,5'-テトラキス(1,1-ジメチルエチル)[1,1'-ビフェニル]-2,2'-ジオール3,3',5,5'-テトラ-tert-ブチル-2,2'-ビフェニルジオール2,2'-ジヒドロキシ-3,3',5,5'-テトラ(1,1-ジメチルエチル)ビフェニル6,6'-ビ(2,4-ジ-tert-ブチルフェノール)3,3',5,5'-テトラ-tert-ブチル-1,1'-ビフェニル-2,2'-ジオール3,3',5,5'-テトラキス(1,1-ジメチルエチル)-1,1'-ビフェニル-2,2'-ジオール6,6'-ビ[2,4-ジ-tert-ブチルフェノール]
物性
構造計算による物性
- XLogP
- 9.5
- 極性表面積
- 40.5 Ų
- 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
- 5
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 513
実験および物理化学的性質
Physical DescriptionDry Powder
物理化学的性質
- 融点
- 194 · 194-195℃
- 沸点
- 469.3 · 469.3±45.0 °C(Predicted)
- 比重(密度)
- 0.981 · 0.981
- 蒸気圧
- 0 · 0-11Pa at 25-141℃
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- Powder
- 酸解離定数(Pka)
- 10.76 · 10.76±0.48(Predicted)
- 色
- White to Almost white
- InChI
- InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-16,29-30H,1-12H3
- InChIKey
- GDGDLBOVIAWEAD-UHFFFAOYSA-N
- SMILES
- C1(C2=CC(C(C)(C)C)=CC(C(C)(C)C)=C2O)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O
- LogP
- 10.6 · 10.6
- CAS データベース
- 6390 · 6390-69-8
- EPAの化学物質情報
- 3 · 3,3',5,5'-Tetrakis(tert-butyl)-2,2'-biphenol (6390-69-8)
安全と法規制
GHS分類
GHS Classification
Danger
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Regulation (EC) No 1935/2004 (amended)
[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of [1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4049；Status: Active Update: 26-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/8588
Hazard Classes and Categories
STOT RE 2 (33.3%)；Aquatic Chronic 4 (100%)
Aquatic Chronic 4 (100%)
Hazardous to the aquatic environment (chronic) - category 4
Aquatic Chronic 4
法規制情報
Regulatory Information
Regulation (EC) No 1935/2004 (amended)
[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of [1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4049；Status: Active Update: 26-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/8588
化学と産業
用途と製造
U.S. Production2023: 33,350 lb
Industry UsesCatalyst
General Manufacturing Information
Petrochemical Manufacturing
[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-: ACTIVE
応用分野
使用3,3'',5,5''-Tetra-tert-butyl-2,2''-dihydroxybiphenyl is used in the Kolbe-Schmitt synthesis of pharmacologically useful salicylates.
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関連反応
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化合物ノート
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