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206559-44-6 molecular structure
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2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrobromide

ChemBase ID: 6950
Molecular Formular: C9H13Br2NO
Molecular Mass: 311.01362
Monoisotopic Mass: 308.93638804
SMILES and InChIs

SMILES:
c1(ccc(c(c1)CCN)OC)Br.Br
Canonical SMILES:
COc1ccc(cc1CCN)Br.Br
InChI:
InChI=1S/C9H12BrNO.BrH/c1-12-9-3-2-8(10)6-7(9)4-5-11;/h2-3,6H,4-5,11H2,1H3;1H
InChIKey:
NWMRUSBUYMGDSC-UHFFFAOYSA-N

Cite this record

CBID:6950 http://www.chembase.cn/molecule-6950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrobromide
IUPAC Traditional name
2-(5-bromo-2-methoxyphenyl)ethanamine hydrobromide
Synonyms
5-Bromo-2-methoxyphenethylamine hydrobromide
5-Bromo-2-methoxyphenethylamine hydrobromide
5-溴-2-甲氧基苯乙胺 氢溴酸盐
CAS Number
206559-44-6
MDL Number
MFCD00238752
PubChem SID
24879851
160970257
PubChem CID
2757038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0051312  LogD (pH = 7.4) -0.22130144 
Log P 1.9987568  Molar Refractivity 53.3724 cm3
Polarizability 20.737993 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201-204 °C(lit.) expand Show data source
205-208°C expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(OCH3)(CH2CH2NH2)·HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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