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772-38-3 molecular structure
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1-tert-butyl-4-ethynylbenzene

ChemBase ID: 90223
Molecular Formular: C12H14
Molecular Mass: 158.23956
Monoisotopic Mass: 158.10955045
SMILES and InChIs

SMILES:
C#Cc1ccc(cc1)C(C)(C)C
Canonical SMILES:
C#Cc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
InChIKey:
ZSYQVVKVKBVHIL-UHFFFAOYSA-N

Cite this record

CBID:90223 http://www.chembase.cn/molecule-90223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-4-ethynylbenzene
IUPAC Traditional name
1-tert-butyl-4-ethynylbenzene
Synonyms
1-(tert-Butyl)-4-ethynylbenzene
4-(tert-Butyl)phenylacetylene 97%
4-tert-Butylphenylacetylene
4-叔丁基苯基乙炔
CAS Number
772-38-3
MDL Number
MFCD00190197
PubChem SID
24881424
162077060
PubChem CID
2757302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6691375  LogD (pH = 7.4) 3.6691375 
Log P 3.6691375  Molar Refractivity 49.8962 cm3
Polarizability 20.269526 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
Liquid expand Show data source
Boiling Point
130°C/40mm expand Show data source
70 °C/2 mmHg(lit.) expand Show data source
70°C/2mm expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
82°C expand Show data source
82°C(180°F) expand Show data source
Density
0.877 expand Show data source
0.877 g/mL at 25 °C(lit.) expand Show data source
0.878 expand Show data source
Refractive Index
1.5297 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3082 expand Show data source
UN3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
50/53 expand Show data source
Safety Statements
36/37-60-61 expand Show data source
60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H410 expand Show data source
H400-H410-H227 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338-P501 expand Show data source
P273-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
90+% expand Show data source
96% expand Show data source
Linear Formula
(CH3)3C6H4C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 593001 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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