Basic information
- CAS
728-40-5- Standard SMILES
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O- InChIKey
FCGKUUOTWLWJHE-UHFFFAOYSA-N- Molecular formula
- C14H21NO3
- Average molar mass
- 251.32 g/mol
- Monoisotopic mass
- 251.15214353
Overview
has been reported as a potential contaminant in submarines
Names & identifiers
- Preferred name
- 2,6-Di-tert-butyl-4-nitrophenol
- IUPAC
- 2,6-ditert-butyl-4-nitrophenol
- English name
- Di-tertbutylnitrophenol
- Molecular formula
- C14H21NO3
- Molecular weight
- 251.32
Names & synonyms
2,6-Di-tert-butyl-4-nitrophenol728-40-5Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitro-Phenol, 2,6-di-tert-butyl-4-nitro-2,6-Bis(1,1-dimethylethyl)-4-nitrophenolDTXSID4021559R4V8VYQ7XLNSC-81682DTXCID201559DBNP cpdRefChem:83106898-191-6
Show more names
B-28589BAY-28589NSC 81682ENT-25569Bayer-28589Di-tertbutylnitrophenol3,4-Di-tert-butyl-2-nitrophenol4-Nitro-2,6-di-tert-butylphenol2,6-di(tert-butyl)-4-Nitrobenzenol
2,6-ditert-butyl-4-nitrophenolBayer 4889MFCD00664710Bayer 28589BAY 28589ENT 25,569Bayer 28,5892,6-di-t-butyl-4-nitrophenol
Database identifiers
- CAS
728-40-5- PubChem CID
- 69765
- DTXSID
DTXSID4021559- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Chemical ClassesAntioxidant
Collision Cross Section162.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4021559]
Physicochemical properties
- Melting point
- 154 · 154-156℃
- Boiling point
- 307 ℃ · 307℃
- Density
- 1.078 · 1.078
- refractive index
- 1.5774 · 1.5774 (estimate)
- Flash point
- 118 ℃ · 118℃
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 7.17 · 7.17±0.40(Predicted)
- color
- Light Yellow to Yellow
- InChI
- InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- WGK 3
- ridadr
- 2811
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P264-P280-P301+P310-P305+P351+P338-P337+P313-P405
Chemistry & industry
Applications
Uses2,6-Di-tert-butyl-4-nitrophenol is a potentially powerful uncoupler of ATP-generating oxidative phosphorylation that has been reported to be a contaminant in submarines and indoor spaces, causing a number of objects to turn yellow (even human skin).
Upstream & downstream products
Upstream raw materials
Suppliers75 total
上海康恩博医药科技有限公司17510465506 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
Related reactions
25 records
Compound notes
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