2,4-Bis(tert-butyl)-6-nitrophenol
Basic information
- CAS
20039-94-5- Standard SMILES
CC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1- InChIKey
GVKJWGRAPDVEMC-UHFFFAOYSA-N- Molecular formula
- C14H21NO3
- Average molar mass
- 251.32 g/mol
- Monoisotopic mass
- 251.15214353
Names & identifiers
- Preferred name
- 2,4-Bis(tert-butyl)-6-nitrophenol
- IUPAC
- 2,4-ditert-butyl-6-nitrophenol
- English name
- 2,4-Di(tert-butyl)-6-nitrophenol
- Molecular formula
- C14H21NO3
- Molecular weight
- 251.32
Names & synonyms
2,4-Bis(tert-butyl)-6-nitrophenolRefChem:443088621-926-72,4-di-tert-butyl-6-nitrophenol20039-94-52,4-Ditert-butyl-6-nitrophenol2,4-di(tert-butyl)-6-nitrophenolMFCD00026282Phenol, 2,4-bis(1,1-dimethylethyl)-6-nitro-Phenol, 2,4-di-t-butyl-6-nitro-Phenol,2,4-bis(1,1-dimethylethyl)-6-nitro-2,4-Di-tert-butyl-6-nitro-phenol
Show more names
2,4-di-tert-butyl-6-nitrophenol(WXC08198)3,5-Bis(tert-butyl)-2-hydroxynitrobenzene
Oprea1_424164SCHEMBL3975326-nitro-2,4-di(t-butyl)phenolDTXSID603469912,4-Ditert-butyl-6-nitrophenol #AKOS005157635AS-8020DB-030591
Database identifiers
- CAS
20039-94-5- PubChem CID
- 616897
- DTXSID
DTXSID60346991- EC Number
- 621-926-7
- Nikkaji
- J3.414.066I
Properties
Computed structural properties
- XLogP
- 5.3
- 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
- 308
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 62.5 · 62.5-63 °C
- Boiling point
- 282.1 · 282.1±35.0 °C(Predicted)
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
- pka
- 8.89 · 8.89±0.38(Predicted)
- form
- crystalline powder
- color
- Bright lemon, granular
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 413 · H413-H302+H312+H332-H319
- Precautionary statements
- 271 · P271-P260-P280
- HS Code
- 2908990000 · 2908990000
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
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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. 4 (97.6%)
Safety data
- hs_code
- 2908990000
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H413-H302+H312+H332-H319
- Precautionary statements
- P271-P260-P280
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
11 records
Compound notes
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