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706-03-6 molecular structure
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3-(benzylamino)propanenitrile

ChemBase ID: 24319
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
N#CCCNCc1ccccc1
Canonical SMILES:
N#CCCNCc1ccccc1
InChI:
InChI=1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
InChIKey:
MWTGBAURSCEGSL-UHFFFAOYSA-N

Cite this record

CBID:24319 http://www.chembase.cn/molecule-24319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzylamino)propanenitrile
IUPAC Traditional name
3-(benzylamino)propanenitrile
Synonyms
3-(Benzylamino)propionitrile
3-(Benzylamino)propanenitrile
3-(苄氨基)丙腈
3-(苯甲基氨基)丙腈
CAS Number
706-03-6
EC Number
211-890-7
MDL Number
MFCD00001955
PubChem SID
160987626
24850672
PubChem CID
69719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.57202554  LogD (pH = 7.4) 1.008777 
Log P 1.3045396  Molar Refractivity 49.0693 cm3
Polarizability 19.08079 Å3 Polar Surface Area 35.82 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
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.024 expand Show data source
1.024 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5308 expand Show data source
n20/D 1.5308(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
9-23-36/37 expand Show data source
TSCA Listed
false expand Show data source
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
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Linear Formula
C6H5CH2NHCH2CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 185167 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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