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163798-92-3 molecular structure
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4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole

ChemBase ID: 80663
Molecular Formular: C9H7BrN2S
Molecular Mass: 255.13428
Monoisotopic Mass: 253.95133123
SMILES and InChIs

SMILES:
n1nc(cs1)c1ccc(cc1)CBr
Canonical SMILES:
BrCc1ccc(cc1)c1csnn1
InChI:
InChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2
InChIKey:
DGHQOPZIGDRUIT-UHFFFAOYSA-N

Cite this record

CBID:80663 http://www.chembase.cn/molecule-80663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole
IUPAC Traditional name
4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole
Synonyms
4-[4-(Bromomethyl)phenyl]-1,2,3-thiadiazole
4-(1,2,3-Thiadiazol-4-yl)benzyl bromide
4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole
CAS Number
163798-92-3
MDL Number
MFCD00052102
PubChem SID
162067783
PubChem CID
2776454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.367796  LogD (pH = 7.4) 3.3677964 
Log P 3.3677964  Molar Refractivity 57.9706 cm3
Polarizability 22.70151 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-126°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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