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1199-46-8 molecular structure
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2-amino-4-tert-butylphenol

ChemBase ID: 120514
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(cc(c(cc1)O)N)C(C)(C)C
Canonical SMILES:
Oc1ccc(cc1N)C(C)(C)C
InChI:
InChI=1S/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3
InChIKey:
RPJUVNYXHUCRMG-UHFFFAOYSA-N

Cite this record

CBID:120514 http://www.chembase.cn/molecule-120514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-tert-butylphenol
IUPAC Traditional name
2-amino-4-tert-butylphenol
Synonyms
2-amino-4-(tert-butyl)phenol
2-Amino-4-tert-butylphenol
2-Hydroxy-5-tert-butylaniline
2-氨基-4-叔丁基苯酚
2-氨基-4-叔-丁基苯酚
CAS Number
1199-46-8
EC Number
214-844-4
214-844-1
MDL Number
MFCD00007698
PubChem SID
162214867
24851589
PubChem CID
70982

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5783615  H Acceptors
H Donor LogD (pH = 5.5) 2.3243287 
LogD (pH = 7.4) 2.3846328  Log P 2.3858109 
Molar Refractivity 51.4052 cm3 Polarizability 19.36561 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-163 °C(lit.) expand Show data source
162-164°C expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
(CH3)3CC6H3(NH2)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 193283 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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