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5198-86-7 molecular structure
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(2-bromo-1,3-thiazol-4-yl)methanol

ChemBase ID: 64116
Molecular Formular: C4H4BrNOS
Molecular Mass: 194.04966
Monoisotopic Mass: 192.91969675
SMILES and InChIs

SMILES:
n1c(scc1CO)Br
Canonical SMILES:
OCc1csc(n1)Br
InChI:
InChI=1S/C4H4BrNOS/c5-4-6-3(1-7)2-8-4/h2,7H,1H2
InChIKey:
FRPHIGOLOLSXAI-UHFFFAOYSA-N

Cite this record

CBID:64116 http://www.chembase.cn/molecule-64116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromo-1,3-thiazol-4-yl)methanol
IUPAC Traditional name
(2-bromo-1,3-thiazol-4-yl)methanol
Synonyms
(2-bromo-1,3-thiazol-4-yl)methanol
(2-Bromo-1,3-thiazol-4-yl)methanol
2-Bromo-4-(hydroxymethyl)-1,3-thiazole 97%
2-Bromo-4-hydroxymethylthiazole
2-bromo-4-(hydroxymethyl)thiazole
2-Bromothiazole-4-methanol
CAS Number
5198-86-7
MDL Number
MFCD04115727
PubChem SID
162029855
PubChem CID
2763211

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.825146  H Acceptors
H Donor LogD (pH = 5.5) 1.0102268 
LogD (pH = 7.4) 1.0102277  Log P 1.0102278 
Molar Refractivity 35.1849 cm3 Polarizability 13.784972 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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