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5003-71-4 molecular structure
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3-bromopropan-1-amine hydrobromide

ChemBase ID: 70596
Molecular Formular: C3H9Br2N
Molecular Mass: 218.91826
Monoisotopic Mass: 216.91017329
SMILES and InChIs

SMILES:
C(CCBr)N.Br
Canonical SMILES:
NCCCBr.Br
InChI:
InChI=1S/C3H8BrN.BrH/c4-2-1-3-5;/h1-3,5H2;1H
InChIKey:
PQIYSSSTRHVOBW-UHFFFAOYSA-N

Cite this record

CBID:70596 http://www.chembase.cn/molecule-70596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromopropan-1-amine hydrobromide
IUPAC Traditional name
3-bromopropan-1-amine hydrobromide
Synonyms
3-Bromopropan-1-amine hydrobromide
3-BROMOPROPYLAMINE HYDROBROMIDE
3-Aminopropyl bromide hydrobromide
3-Bromopropylamine hydrobromide
3-氨基丙基溴 氢溴酸盐
3-溴丙胺 氢溴酸盐
3-溴丙基胺 氢溴酸盐
CAS Number
5003-71-4
EC Number
225-675-0
MDL Number
MFCD00012912
Beilstein Number
3906418
PubChem SID
162036311
24846305
24892034
PubChem CID
78701

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.738976  LogD (pH = 7.4) -2.3041472 
Log P 0.28448597  Molar Refractivity 27.111 cm3
Polarizability 10.573467 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171 - 172°C expand Show data source
171-172 °C(lit.) expand Show data source
171-174 °C expand Show data source
172-174°C expand Show data source
Hydrophobicity(logP)
0.397 expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
RTECS
UH9925000 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (AT) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Salt Data
HBr expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrCH2CH2CH2NH2 · HBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B79803 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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