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64001-11-2 molecular structure
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4-(1H-1,2,3,4-tetrazol-1-yl)phenol

ChemBase ID: 53001
Molecular Formular: C7H6N4O
Molecular Mass: 162.14874
Monoisotopic Mass: 162.05416083
SMILES and InChIs

SMILES:
c1(ccc(cc1)n1nnnc1)O
Canonical SMILES:
Oc1ccc(cc1)n1cnnn1
InChI:
InChI=1S/C7H6N4O/c12-7-3-1-6(2-4-7)11-5-8-9-10-11/h1-5,12H
InChIKey:
AXJKWXIVFCNRCQ-UHFFFAOYSA-N

Cite this record

CBID:53001 http://www.chembase.cn/molecule-53001.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-1-yl)phenol
IUPAC Traditional name
4-(1,2,3,4-tetrazol-1-yl)phenol
Synonyms
4-Tetrazol-1-yl-phenol
4-(1H-tetrazol-1-yl)phenol
CAS Number
64001-11-2
MDL Number
MFCD03490124
PubChem SID
162057764
PubChem CID
542910

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.454428  H Acceptors
H Donor LogD (pH = 5.5) 0.7071 
LogD (pH = 7.4) 0.7067239  Log P 0.70710486 
Molar Refractivity 44.9738 cm3 Polarizability 16.274054 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Partition Coefficient
0.0050 expand Show data source
Hydrophobicity(logP)
1.281 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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