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14001-66-2 molecular structure
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5-bromo-2-methoxypyrimidine

ChemBase ID: 64138
Molecular Formular: C5H5BrN2O
Molecular Mass: 189.01
Monoisotopic Mass: 187.95852479
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)OC
Canonical SMILES:
COc1ncc(cn1)Br
InChI:
InChI=1S/C5H5BrN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3
InChIKey:
DWVCZDMMGYIULX-UHFFFAOYSA-N

Cite this record

CBID:64138 http://www.chembase.cn/molecule-64138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxypyrimidine
IUPAC Traditional name
5-bromo-2-methoxypyrimidine
Synonyms
5-Bromo-2-methoxypyrimidine 98%
5-Bromo-2-methoxy-1,3-diazine
5-Bromopyrimidin-2-yl methyl ether
5-Bromo-2-methoxypyrimidine
5-Bromo-2-methoxypyrimidine
5-溴-2-甲氧基嘧啶
CAS Number
14001-66-2
MDL Number
MFCD04973351
PubChem SID
24882699
162029877
PubChem CID
139657

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3396016  LogD (pH = 7.4) 1.3396028 
Log P 1.3396028  Molar Refractivity 36.7543 cm3
Polarizability 14.086691 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55 - 60°C expand Show data source
55.5-59.5 °C(lit.) expand Show data source
55.5-59.5°C expand Show data source
Hydrophobicity(logP)
1.514 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
22-36/37/38 expand Show data source
22-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H317 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H5BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 634883 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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