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34706-60-0 molecular structure
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methyl(3-phenylprop-2-yn-1-yl)amine

ChemBase ID: 141046
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
CNCC#Cc1ccccc1
Canonical SMILES:
CNCC#Cc1ccccc1
InChI:
InChI=1S/C10H11N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,9H2,1H3
InChIKey:
HXHNCCXRHHKYJM-UHFFFAOYSA-N

Cite this record

CBID:141046 http://www.chembase.cn/molecule-141046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl(3-phenylprop-2-yn-1-yl)amine
IUPAC Traditional name
methyl(3-phenylprop-2-yn-1-yl)amine
Synonyms
N-Methyl-3-phenyl-2-propyn-1-amine
1-(Methylamino)-3-phenyl-2-propyne
N-甲基-3-苯基-2-丙炔-1-胺
1-(甲基氨基)-3-苯基-2-丙炔
CAS Number
34706-60-0
MDL Number
MFCD07405829
PubChem SID
162235282
PubChem CID
4717479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
701351 external link Add to cart Please log in.
Data Source Data ID
PubChem 4717479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.88463795  LogD (pH = 7.4) 0.7407809 
Log P 2.0054386  Molar Refractivity 44.9379 cm3
Polarizability 18.172508 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
104 °C expand Show data source
219.2 °F expand Show data source
Density
0.991 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.578 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C10H11N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701351 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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