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16794-68-6 molecular structure
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4-methylbenzoyl isothiocyanate

ChemBase ID: 51988
Molecular Formular: C9H7NOS
Molecular Mass: 177.22298
Monoisotopic Mass: 177.02483485
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C)N=C=S
Canonical SMILES:
S=C=NC(=O)c1ccc(cc1)C
InChI:
InChI=1S/C9H7NOS/c1-7-2-4-8(5-3-7)9(11)10-6-12/h2-5H,1H3
InChIKey:
RZCAJUGXEPHWJY-UHFFFAOYSA-N

Cite this record

CBID:51988 http://www.chembase.cn/molecule-51988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzoyl isothiocyanate
IUPAC Traditional name
4-methylbenzoyl isothiocyanate
Synonyms
4-Methylbenzoyl isothiocyanate
CAS Number
16794-68-6
MDL Number
MFCD00060380
PubChem SID
162056751
PubChem CID
140139

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 140139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7500749  LogD (pH = 7.4) 2.7500749 
Log P 2.7500749  Molar Refractivity 51.51 cm3
Polarizability 19.703007 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)
Boiling Point
100°C/1mm expand Show data source
Density
1.16 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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