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102-97-6 molecular structure
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benzyl(propan-2-yl)amine

ChemBase ID: 34694
Molecular Formular: C10H15N
Molecular Mass: 149.2328
Monoisotopic Mass: 149.12044949
SMILES and InChIs

SMILES:
N(Cc1ccccc1)C(C)C
Canonical SMILES:
CC(NCc1ccccc1)C
InChI:
InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKey:
LYBKPDDZTNUNNM-UHFFFAOYSA-N

Cite this record

CBID:34694 http://www.chembase.cn/molecule-34694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(propan-2-yl)amine
IUPAC Traditional name
isopropylbenzylamine
Synonyms
N-Benzyl-N-isopropylamine
N-Benzylisopropylamine
N-Isopropylbenzylamine
Isopropylbenzylamine
Isopropylbenzylamine
N-异丙基苄基胺
N-苄基异丙胺
N-异丙基苄胺
CAS Number
102-97-6
EC Number
203-067-6
MDL Number
MFCD00008863
Beilstein Number
2638437
PubChem SID
160998001
24848304
PubChem CID
66024
Chemspider ID
59415
Wikipedia Title
Isopropylbenzylamine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9055775  LogD (pH = 7.4) -0.095136255 
Log P 2.3049777  Molar Refractivity 48.4734 cm3
Polarizability 19.290985 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)
Boiling Point
199-201°C expand Show data source
200 °C(lit.) expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
87°C(190°F) expand Show data source
Density
0.892 g/mL at 25 °C(lit.) expand Show data source
0.910 expand Show data source
Refractive Index
1.5020 expand Show data source
n20/D 1.502 expand Show data source
n20/D 1.502(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2NHCH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212358 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 136964 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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