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98-54-4 molecular structure
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4-tert-butylphenol

ChemBase ID: 70565
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(C)(C)C)O
Canonical SMILES:
CC(c1ccc(cc1)O)(C)C
InChI:
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey:
QHPQWRBYOIRBIT-UHFFFAOYSA-N

Cite this record

CBID:70565 http://www.chembase.cn/molecule-70565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butylphenol
IUPAC Traditional name
4-tert-butylphenol
Synonyms
4-(tert-Butyl)phenol
p-sec-BUTYLPHENOL
4-tert-Butylphenol
4-Tert-butylphenol
Terbutol
4-叔丁基苯酚
CAS Number
98-54-4
EC Number
202-679-0
MDL Number
MFCD00002367
Beilstein Number
1817334
Merck Index
141585
PubChem SID
24873390
24892165
24901936
162036280
24866665
PubChem CID
7393
FEMA ID
3918
Flavis Number
4.064

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.244785  H Acceptors
H Donor LogD (pH = 5.5) 3.214729 
LogD (pH = 7.4) 3.21412  Log P 3.2147367 
Molar Refractivity 46.7048 cm3 Polarizability 18.239845 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
100°C expand Show data source
96-101 °C expand Show data source
96-101 °C(lit.) expand Show data source
97-101°C expand Show data source
98-101 °C expand Show data source
Boiling Point
236-238 °C(lit.) expand Show data source
236-238°C expand Show data source
237°C expand Show data source
Flash Point
113 °C expand Show data source
113°C(235°F) expand Show data source
235.4 °F expand Show data source
Density
0.908 expand Show data source
0.908 g/mL at 25 °C(lit.) expand Show data source
Vapor Pressure
1 mmHg ( 70 °C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
SJ8925000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
37/38-41-43-51/53 expand Show data source
37-41-51/53 expand Show data source
R:28-36/37/38 expand Show data source
Safety Statements
24-26-37/39-61 expand Show data source
26-39-61 expand Show data source
S:28-29-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335-H411 expand Show data source
H318-H315-H317-H335-H303-H313-H401-H411 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338 expand Show data source
P280H-P262-P273-P305+P351+P338-P337+P313 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Gene Information
mouse ... Esr1(13982)rat ... Ar(24208) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Purified By
sublimation expand Show data source
Linear Formula
(CH3)3CC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208779 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W391808 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in fiber drum
Sigma Aldrich - B99901 external link
Packaging
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 425761 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The acid-catalyzed removal of t-butyl groups from phenols (reverse Friedel-Crafts reaction), can be brought about without the need for t-butyl acceptors by using aluminum chloride as catalyst in dichloromethane at ambient temperature: Synth. Commun., 18, 1783 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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