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39895-55-1 molecular structure
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(4-tert-butylphenyl)methanamine

ChemBase ID: 52307
Molecular Formular: C11H17N
Molecular Mass: 163.25938
Monoisotopic Mass: 163.13609955
SMILES and InChIs

SMILES:
NCc1ccc(cc1)C(C)(C)C
Canonical SMILES:
NCc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
InChIKey:
MPWSRGAWRAYBJK-UHFFFAOYSA-N

Cite this record

CBID:52307 http://www.chembase.cn/molecule-52307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-tert-butylphenyl)methanamine
IUPAC Traditional name
(4-tert-butylphenyl)methanamine
Synonyms
4-tert-Butylbenzylamine
(4-tert-butylphenyl)methanamine
4-tert-Butylbenzylamine 98%
4-(tert-butyl)benzylamine
4-tert-Butylbenzylamine
4-叔丁基苄胺
CAS Number
39895-55-1
EC Number
254-681-6
MDL Number
MFCD00040754
Beilstein Number
2961797
PubChem SID
24882404
162057070
PubChem CID
2735655

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.34749687  LogD (pH = 7.4) 0.5611759 
Log P 2.6440706  Molar Refractivity 53.1973 cm3
Polarizability 21.052784 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124°C/16mm expand Show data source
235-236 °C(lit.) expand Show data source
65-67°C/0.5mm expand Show data source
69°C/1mm expand Show data source
Flash Point
107 °C expand Show data source
107°C(224°F) expand Show data source
224.6 °F expand Show data source
Density
0.927 expand Show data source
0.927 g/mL at 25 °C(lit.) expand Show data source
0.93 expand Show data source
Refractive Index
1.5210 expand Show data source
Hydrophobicity(logP)
2.92 expand Show data source
Storage Warning
Air Sensitive expand Show data source
CORROSIVE expand Show data source
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26 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
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H17N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 631280 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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