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10396-05-1 molecular structure
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1-isothiocyanato-4-(4-isothiocyanatophenoxy)benzene

ChemBase ID: 51967
Molecular Formular: C14H8N2OS2
Molecular Mass: 284.35612
Monoisotopic Mass: 284.00780489
SMILES and InChIs

SMILES:
O(c1ccc(cc1)N=C=S)c1ccc(cc1)N=C=S
Canonical SMILES:
S=C=Nc1ccc(cc1)Oc1ccc(cc1)N=C=S
InChI:
InChI=1S/C14H8N2OS2/c18-9-15-11-1-5-13(6-2-11)17-14-7-3-12(4-8-14)16-10-19/h1-8H
InChIKey:
VFRHGFVMLLSTNS-UHFFFAOYSA-N

Cite this record

CBID:51967 http://www.chembase.cn/molecule-51967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-4-(4-isothiocyanatophenoxy)benzene
IUPAC Traditional name
1-isothiocyanato-4-(4-isothiocyanatophenoxy)benzene
Synonyms
4-Isothiocyanatophenyl ether
CAS Number
10396-05-1
MDL Number
MFCD01310824
PubChem SID
162056730
PubChem CID
2759522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056572 external link Add to cart Please log in.
Data Source Data ID
PubChem 2759522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5171795  LogD (pH = 7.4) 5.5171833 
Log P 5.5171833  Molar Refractivity 86.4246 cm3
Polarizability 32.070034 Å3 Polar Surface Area 33.95 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-68°C expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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