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16794-67-5 molecular structure
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4-chlorobenzoyl isothiocyanate

ChemBase ID: 7978
Molecular Formular: C8H4ClNOS
Molecular Mass: 197.64146
Monoisotopic Mass: 196.97021243
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)N=C=S)Cl
Canonical SMILES:
S=C=NC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
InChIKey:
OTZBZZNWOAIAEN-UHFFFAOYSA-N

Cite this record

CBID:7978 http://www.chembase.cn/molecule-7978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chlorobenzoyl isothiocyanate
IUPAC Traditional name
4-chlorobenzoyl isothiocyanate
Synonyms
4-Chlorobenzoyl isothiocyanate
CAS Number
16794-67-5
MDL Number
MFCD00041104
PubChem SID
160971285
PubChem CID
232162

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 232162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.840698  LogD (pH = 7.4) 2.840698 
Log P 2.840698  Molar Refractivity 51.2736 cm3
Polarizability 19.810087 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-46°C expand Show data source
Storage Warning
IRRITANT, CORROSIVE 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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