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915923-21-6 molecular structure
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2-(2-bromophenyl)-5-methyl-1,3,4-thiadiazole

ChemBase ID: 306995
Molecular Formular: C9H7BrN2S
Molecular Mass: 255.13428
Monoisotopic Mass: 253.95133123
SMILES and InChIs

SMILES:
c1(nnc(s1)C)c1c(Br)cccc1
Canonical SMILES:
Cc1nnc(s1)c1ccccc1Br
InChI:
InChI=1S/C9H7BrN2S/c1-6-11-12-9(13-6)7-4-2-3-5-8(7)10/h2-5H,1H3
InChIKey:
SILPBHNEWDTMAT-UHFFFAOYSA-N

Cite this record

CBID:306995 http://www.chembase.cn/molecule-306995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)-5-methyl-1,3,4-thiadiazole
IUPAC Traditional name
2-(2-bromophenyl)-5-methyl-1,3,4-thiadiazole
Synonyms
2-(2-bromophenyl)-5-methyl-1,3,4-thiadiazole
CAS Number
915923-21-6
MDL Number
MFCD08691470

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.664874  LogD (pH = 7.4) 2.6648793 
Log P 2.6648796  Molar Refractivity 68.5543 cm3
Polarizability 22.087845 Å3 Polar Surface Area 25.78 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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