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65697-41-8 molecular structure
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1-(3-bromophenyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 117519
Molecular Formular: C7H5BrN4
Molecular Mass: 225.0454
Monoisotopic Mass: 223.96975818
SMILES and InChIs

SMILES:
n1(nnnc1)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)n1cnnn1
InChI:
InChI=1S/C7H5BrN4/c8-6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H
InChIKey:
CRCFDMMRNPZPJY-UHFFFAOYSA-N

Cite this record

CBID:117519 http://www.chembase.cn/molecule-117519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
1-(3-bromophenyl)-1,2,3,4-tetrazole
Synonyms
1-(3-bromophenyl)-1H-1,2,3,4-tetrazole
1-(3-bromophenyl)-1H-tetrazole
CAS Number
65697-41-8
MDL Number
MFCD09842474
PubChem SID
162089704
PubChem CID
14388235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14388235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7794228  LogD (pH = 7.4) 1.7794228 
Log P 1.7794228  Molar Refractivity 50.6157 cm3
Polarizability 18.51764 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
90 - 92°C expand Show data source
Partition Coefficient
1.148 expand Show data source
Hydrophobicity(logP)
2.031 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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