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3217-15-0 molecular structure
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3-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

ChemBase ID: 14033
Molecular Formular: C8H6N4O2
Molecular Mass: 190.15884
Monoisotopic Mass: 190.04907545
SMILES and InChIs

SMILES:
c1(n2cnnn2)cc(ccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc(c1)n1cnnn1
InChI:
InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
InChIKey:
UNTMKIYQHROFCP-UHFFFAOYSA-N

Cite this record

CBID:14033 http://www.chembase.cn/molecule-14033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
IUPAC Traditional name
3-(1,2,3,4-tetrazol-1-yl)benzoic acid
Synonyms
3-(1H-Tetrazol-1-yl)benzoic acid
CAS Number
3217-15-0
204196-80-5
MDL Number
MFCD00574247
PubChem SID
160977340
PubChem CID
750220

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.925064  H Acceptors
H Donor LogD (pH = 5.5) -0.9132953 
LogD (pH = 7.4) -2.53221  Log P 0.66825306 
Molar Refractivity 50.2491 cm3 Polarizability 18.043911 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 187°C expand Show data source
Partition Coefficient
0.027 expand Show data source
Hydrophobicity(logP)
1.209 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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