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51784-10-2 molecular structure
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1,2-dibromo-3-isothiocyanatopropane

ChemBase ID: 8731
Molecular Formular: C4H5Br2NS
Molecular Mass: 258.9622
Monoisotopic Mass: 256.85094417
SMILES and InChIs

SMILES:
C(N=C=S)C(CBr)Br
Canonical SMILES:
BrC(CBr)CN=C=S
InChI:
InChI=1S/C4H5Br2NS/c5-1-4(6)2-7-3-8/h4H,1-2H2
InChIKey:
AFQQAAKQKFCSPQ-UHFFFAOYSA-N

Cite this record

CBID:8731 http://www.chembase.cn/molecule-8731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dibromo-3-isothiocyanatopropane
IUPAC Traditional name
1,2-dibromo-3-isothiocyanatopropane
Synonyms
2,3-Dibromopropyl isothiocyanate
CAS Number
51784-10-2
MDL Number
MFCD00060411
PubChem SID
160972038
PubChem CID
142885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 142885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8293874  LogD (pH = 7.4) 2.8293874 
Log P 2.8293874  Molar Refractivity 45.6529 cm3
Polarizability 17.725998 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Density
1.96 expand Show data source
Storage Warning
KEEP COLD, LACHRYMATOR, TOXIC expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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