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98041-67-9 molecular structure
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1,4-dibromo-2-isothiocyanatobenzene

ChemBase ID: 180086
Molecular Formular: C7H3Br2NS
Molecular Mass: 292.97842
Monoisotopic Mass: 290.8352941
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)Br)N=C=S
Canonical SMILES:
Brc1ccc(cc1N=C=S)Br
InChI:
InChI=1S/C7H3Br2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey:
JYMRVQQSUHKIST-UHFFFAOYSA-N

Cite this record

CBID:180086 http://www.chembase.cn/molecule-180086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromo-2-isothiocyanatobenzene
IUPAC Traditional name
1,4-dibromo-2-isothiocyanatobenzene
Synonyms
2,5-Dibromophenyl isothiocyanate
CAS Number
98041-67-9
PubChem SID
164235996
PubChem CID
2758046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB69141 external link Add to cart Please log in.
Data Source Data ID
PubChem 2758046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.532576  LogD (pH = 7.4) 4.532576 
Log P 4.532576  Molar Refractivity 58.3665 cm3
Polarizability 21.772766 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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