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141492-50-4 molecular structure
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6-isothiocyanato-2,3-dihydro-1,4-benzodioxine

ChemBase ID: 80485
Molecular Formular: C9H7NO2S
Molecular Mass: 193.22238
Monoisotopic Mass: 193.01974947
SMILES and InChIs

SMILES:
N(=C=S)c1cc2c(cc1)OCCO2
Canonical SMILES:
S=C=Nc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C9H7NO2S/c13-6-10-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChIKey:
KALNNFRLHRAJNK-UHFFFAOYSA-N

Cite this record

CBID:80485 http://www.chembase.cn/molecule-80485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
IUPAC Traditional name
6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
Synonyms
2,3-Dihydro-6-isothiocyanato-1,4-benzodioxine
2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate
6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
CAS Number
141492-50-4
MDL Number
MFCD00175465
PubChem SID
162067605
PubChem CID
2776173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5082018  LogD (pH = 7.4) 2.5082035 
Log P 2.5082035  Molar Refractivity 54.0783 cm3
Polarizability 20.328966 Å3 Polar Surface Area 30.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-64°C expand Show data source
Hydrophobicity(logP)
3.605 expand Show data source
Storage Warning
Toxic/Harmful/Store under Argon expand Show data source
Purity
95% expand Show data source
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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