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51449-77-5 molecular structure
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2-(1H-1,2,3,4-tetrazol-5-yl)phenol

ChemBase ID: 296512
Molecular Formular: C7H6N4O
Molecular Mass: 162.14874
Monoisotopic Mass: 162.05416083
SMILES and InChIs

SMILES:
c1ccc(c(c1)c1[nH]nnn1)O
Canonical SMILES:
Oc1ccccc1c1nnn[nH]1
InChI:
InChI=1S/C7H6N4O/c12-6-4-2-1-3-5(6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)
InChIKey:
FPUQYVARGFDCGZ-UHFFFAOYSA-N

Cite this record

CBID:296512 http://www.chembase.cn/molecule-296512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,2,3,4-tetrazol-5-yl)phenol
IUPAC Traditional name
2-(1H-1,2,3,4-tetrazol-5-yl)phenol
Synonyms
5-(2-Hydroxyphenyl)-1H-tetrazole
2-(1H-Tetrazol-5-yl)phenol
2-(1H-四唑-5-基)苯酚
CAS Number
51449-77-5
MDL Number
MFCD09037787
PubChem SID
180682043
PubChem CID
15960417

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 15960417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.097037  H Acceptors
H Donor LogD (pH = 5.5) -0.26057744 
LogD (pH = 7.4) -0.6593273  Log P 0.95024055 
Molar Refractivity 55.4011 cm3 Polarizability 16.286324 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 230°C dec. expand Show data source
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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