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40046-27-3 molecular structure
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1-chloro-5-isothiocyanato-2,4-dimethoxybenzene

ChemBase ID: 52068
Molecular Formular: C9H8ClNO2S
Molecular Mass: 229.68332
Monoisotopic Mass: 228.99642718
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Cl)OC)OC)N=C=S
Canonical SMILES:
S=C=Nc1cc(Cl)c(cc1OC)OC
InChI:
InChI=1S/C9H8ClNO2S/c1-12-8-4-9(13-2)7(11-5-14)3-6(8)10/h3-4H,1-2H3
InChIKey:
BXJOFCAXBGIDIR-UHFFFAOYSA-N

Cite this record

CBID:52068 http://www.chembase.cn/molecule-52068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
IUPAC Traditional name
1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
Synonyms
5-Chloro-2,4-dimethoxyphenyl isothiocyanate
1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
CAS Number
40046-27-3
MDL Number
MFCD00060373
PubChem SID
162056831
PubChem CID
142404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2837727  LogD (pH = 7.4) 3.2837732 
Log P 3.2837732  Molar Refractivity 60.8521 cm3
Polarizability 22.960829 Å3 Polar Surface Area 30.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
92-94°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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