Basic information
- CAS
6390-69-8- Standard 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- Molecular formula
- C28H42O2
- Average molar mass
- 410.6 g/mol
- Monoisotopic mass
- 410.31848058
Names & identifiers
- Preferred name
- 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
- English name
- 2,2'-dihydroxy-3,3',5,5'-tetra-tert-butylbiphenyl
- Molecular formula
- C28H42O2
- Molecular weight
- 410.63
Names & synonyms
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
Show more names
4,4',6,6'-ISO-BHT-Diol6,6'-Bi[2,4-di-tert-butylphenol]6,6'-Bi(2,4-di-tert-butylphenol)4,4',6,6'-Tetra-tert-butyl-2,2'-bi(phenol)3,3',5,5'-Tetra-tert-butyl-2,2'-biphenyldiol3,3',5,5'-Tetrakis(tert-butyl)biphenyl-2,2'-diol
622-154-33,3',5,5'-Tetra-tert-butyl-[1,1'-biphenyl]-2,2'-diolMFCD000852873,3',5,5'-tetra-tert-butyl-2,2'-dihydroxybiphenyl2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenolC28H42O2EC 407-920-53,3',5,5'-Tetrakis(tert-butyl)-2,2'-biphenol
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 513
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Melting point
- 194 · 194-195℃
- Boiling point
- 469.3 · 469.3±45.0 °C(Predicted)
- Density
- 0.981 · 0.981
- vapor pressure
- 0 · 0-11Pa at 25-141℃
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 10.76 · 10.76±0.48(Predicted)
- color
- White to Almost white
- λmax
- 283 nm · 283nm(lit.)
- 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
Safety & regulation
GHS classification
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)
Hazard information
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
Regulatory information
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)
Chemistry & industry
Uses & manufacturing
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
Applications
Uses3,3'',5,5''-Tetra-tert-butyl-2,2''-dihydroxybiphenyl is used in the Kolbe-Schmitt synthesis of pharmacologically useful salicylates.
Suppliers89 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
11 records
Compound notes
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