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33904-03-9 molecular structure
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1-isothiocyanato-2,4-dimethoxybenzene

ChemBase ID: 74032
Molecular Formular: C9H9NO2S
Molecular Mass: 195.23826
Monoisotopic Mass: 195.03539953
SMILES and InChIs

SMILES:
N(=C=S)c1c(cc(cc1)OC)OC
Canonical SMILES:
S=C=Nc1ccc(cc1OC)OC
InChI:
InChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3
InChIKey:
CNXSCEPTSXPBTP-UHFFFAOYSA-N

Cite this record

CBID:74032 http://www.chembase.cn/molecule-74032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-2,4-dimethoxybenzene
IUPAC Traditional name
1-isothiocyanato-2,4-dimethoxybenzene
Synonyms
2,4-Dimethoxyphenyl isothiocyanate 95%
CAS Number
33904-03-9
MDL Number
MFCD00041058
PubChem SID
162038951
PubChem CID
2736202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6797278  LogD (pH = 7.4) 2.6797285 
Log P 2.6797285  Molar Refractivity 56.0473 cm3
Polarizability 21.057457 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
51-53°C expand Show data source
Boiling Point
166-167°C/6mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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