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326912-89-4 molecular structure
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5-(3-bromo-4-methylphenyl)-2H-1,2,3,4-tetrazole

ChemBase ID: 810781
Molecular Formular: C8H7BrN4
Molecular Mass: 239.07198
Monoisotopic Mass: 237.98540824
SMILES and InChIs

SMILES:
n1[nH]nnc1c1cc(c(cc1)C)Br
Canonical SMILES:
Cc1ccc(cc1Br)c1n[nH]nn1
InChI:
InChI=1S/C8H7BrN4/c1-5-2-3-6(4-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey:
DDTMWVWPEPRPBC-UHFFFAOYSA-N

Cite this record

CBID:810781 http://www.chembase.cn/molecule-810781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-bromo-4-methylphenyl)-2H-1,2,3,4-tetrazole
IUPAC Traditional name
5-(3-bromo-4-methylphenyl)-2H-1,2,3,4-tetrazole
Synonyms
5-(3-BROMO-4-METHYL-PHENYL)-2H-TETRAZOLE
CAS Number
326912-89-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29730 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29730 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.48212  H Acceptors
H Donor LogD (pH = 5.5) 3.219794 
LogD (pH = 7.4) 2.972253  Log P 3.2241688 
Molar Refractivity 66.0842 cm3 Polarizability 20.25761 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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