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4410-12-2 molecular structure
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1-benzyl-1,4-diazepane

ChemBase ID: 10219
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1(CCNCCC1)Cc1ccccc1
Canonical SMILES:
N1CCCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2
InChIKey:
JTJTYCPQUOROFM-UHFFFAOYSA-N

Cite this record

CBID:10219 http://www.chembase.cn/molecule-10219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1,4-diazepane
IUPAC Traditional name
1-benzyl-1,4-diazepane
Synonyms
1-Benzyl(hexahydro)-1,4-diazepine
1-Benzyl-1,4-diazepane
1-Benzylhexahydro-1,4-diazepine
1-Benzylhomopiperazine
1-Benzyl-1,4-diazacycloheptane
N-Benzylhomopiperazine
1-benzyl-1,4-diazepane
1-Benzylhomopiperazine
1-苄基-1,4-二氮杂环庚烷
N-苄基高哌嗪
1-苄基高哌嗪
CAS Number
4410-12-2
MDL Number
MFCD00800858
Beilstein Number
147009
PubChem SID
160973526
24884306
PubChem CID
228365

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.602495  LogD (pH = 7.4) -1.4710302 
Log P 1.438674  Molar Refractivity 60.2215 cm3
Polarizability 23.75333 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108-110°C/9mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Density
1.028 expand Show data source
1.028 g/mL at 25 °C expand Show data source
Refractive Index
1.5475 expand Show data source
n20/D 1.547 expand Show data source
Hydrophobicity(logP)
1.872 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) 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
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
34 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 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
H302-H315-H319-H335 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H18N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657700 external link
Packaging
1, 5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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