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3440-99-1 molecular structure
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5-(3-bromophenyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 302415
Molecular Formular: C7H5BrN4
Molecular Mass: 225.0454
Monoisotopic Mass: 223.96975818
SMILES and InChIs

SMILES:
c1cc(cc(c1)Br)c1[nH]nnn1
Canonical SMILES:
Brc1cccc(c1)c1nnn[nH]1
InChI:
InChI=1S/C7H5BrN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey:
UVKPUDRFBHSFJH-UHFFFAOYSA-N

Cite this record

CBID:302415 http://www.chembase.cn/molecule-302415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-bromophenyl)-1H-1,2,3,4-tetrazole
5-(3-bromophenyl)-2H-1,2,3,4-tetrazole
IUPAC Traditional name
5-(3-bromophenyl)-1H-1,2,3,4-tetrazole
5-(3-bromophenyl)-2H-1,2,3,4-tetrazole
Synonyms
5-(3-Bromophenyl)-1H-tetrazole
5-(3-BROMO-PHENYL)-2H-TETRAZOLE
5-(3-溴苯基)-1H-四唑
CAS Number
3440-99-1
EC Number
000-000-0
MDL Number
MFCD01075675
Beilstein Number
141258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4447217  H Acceptors
H Donor LogD (pH = 5.5) 2.719596 
LogD (pH = 7.4) 2.4559975  Log P 2.724362 
Molar Refractivity 61.043 cm3 Polarizability 18.517775 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-152°C 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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