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71217-46-4 molecular structure
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5-(isocyanatomethyl)-2H-1,3-benzodioxole

ChemBase ID: 101329
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
C(=NCc1cc2c(OCO2)cc1)=O
Canonical SMILES:
O=C=NCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H7NO3/c11-5-10-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2
InChIKey:
RIUNOJGBBOBVDE-UHFFFAOYSA-N

Cite this record

CBID:101329 http://www.chembase.cn/molecule-101329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(isocyanatomethyl)-2H-1,3-benzodioxole
IUPAC Traditional name
5-(isocyanatomethyl)-2H-1,3-benzodioxole
Synonyms
5-(isocyanatomethyl)-1,3-benzodioxole
CAS Number
71217-46-4
MDL Number
MFCD08435909
PubChem SID
162088213
PubChem CID
15932354

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 15932354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3050871  LogD (pH = 7.4) 1.3050871 
Log P 1.3050871  Molar Refractivity 43.7177 cm3
Polarizability 17.014608 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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