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14214-31-4 molecular structure
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2-chloro-3-isothiocyanatoprop-1-ene

ChemBase ID: 64820
Molecular Formular: C4H4ClNS
Molecular Mass: 133.59926
Monoisotopic Mass: 132.97529781
SMILES and InChIs

SMILES:
C=C(CN=C=S)Cl
Canonical SMILES:
ClC(=C)CN=C=S
InChI:
InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2
InChIKey:
DGBFPSVUFUDQNA-UHFFFAOYSA-N

Cite this record

CBID:64820 http://www.chembase.cn/molecule-64820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-isothiocyanatoprop-1-ene
IUPAC Traditional name
2-chloro-3-isothiocyanatoprop-1-ene
Synonyms
2-Chloro-3-isothiocyanatopropene
CAS Number
14214-31-4
MDL Number
MFCD01716868
PubChem SID
162030559
PubChem CID
26575

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 26575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.037663  LogD (pH = 7.4) 2.037663 
Log P 2.037663  Molar Refractivity 35.208 cm3
Polarizability 13.562468 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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