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3720-84-1 molecular structure
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(3-bromopropyl)triethylazanium bromide

ChemBase ID: 136793
Molecular Formular: C9H21Br2N
Molecular Mass: 303.07774
Monoisotopic Mass: 301.00407368
SMILES and InChIs

SMILES:
CC[N+](CC)(CC)CCCBr.[Br-]
Canonical SMILES:
BrCCC[N+](CC)(CC)CC.[Br-]
InChI:
InChI=1S/C9H21BrN.BrH/c1-4-11(5-2,6-3)9-7-8-10;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKey:
FNKGNRUAIHVWNL-UHFFFAOYSA-M

Cite this record

CBID:136793 http://www.chembase.cn/molecule-136793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromopropyl)triethylazanium bromide
IUPAC Traditional name
(3-bromopropyl)triethylazanium bromide
Synonyms
(3-Bromopropyl)triethylammonium bromide
CAS Number
3720-84-1
MDL Number
MFCD00075131
PubChem SID
162231062
24860545
PubChem CID
13552200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
338486 external link Add to cart Please log in.
Data Source Data ID
PubChem 13552200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9917984  LogD (pH = 7.4) -1.9917984 
Log P -1.9917984  Molar Refractivity 67.3397 cm3
Polarizability 21.39849 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)
Melting Point
137-139 °C(lit.) 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
26-37/39 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~80% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
Br(CH2)3N(C2H5)3Br expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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