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501126-02-9 molecular structure
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[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanol

ChemBase ID: 296365
Molecular Formular: C8H8N4O
Molecular Mass: 176.17532
Monoisotopic Mass: 176.0698109
SMILES and InChIs

SMILES:
c1cc(ccc1CO)c1[nH]nnn1
Canonical SMILES:
OCc1ccc(cc1)c1nnn[nH]1
InChI:
InChI=1S/C8H8N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-4,13H,5H2,(H,9,10,11,12)
InChIKey:
YRBYIQONKVQONA-UHFFFAOYSA-N

Cite this record

CBID:296365 http://www.chembase.cn/molecule-296365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanol
IUPAC Traditional name
[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanol
Synonyms
5-(4-Hydroxymethylphenyl)-1H-tetrazole
4-(1H-Tetrazol-5-yl)benzyl alcohol
4-(1H-四唑-5-基)苯甲醇
CAS Number
501126-02-9
MDL Number
MFCD09909570
PubChem SID
180681896
PubChem CID
22633334

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 22633334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.296342  H Acceptors
H Donor LogD (pH = 5.5) -0.6003048 
LogD (pH = 7.4) -1.1118585  Log P 0.48645613 
Molar Refractivity 60.2361 cm3 Polarizability 18.125326 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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