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5416-93-3 molecular structure
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1-isocyanato-4-methoxybenzene

ChemBase ID: 35540
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
C(=Nc1ccc(cc1)OC)=O
Canonical SMILES:
COc1ccc(cc1)N=C=O
InChI:
InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKey:
FMDGXCSMDZMDHZ-UHFFFAOYSA-N

Cite this record

CBID:35540 http://www.chembase.cn/molecule-35540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-methoxybenzene
IUPAC Traditional name
1-isocyanato-4-methoxybenzene
Synonyms
1-Isocyanato-4-methoxybenzene
CAS Number
5416-93-3
MDL Number
MFCD00002026
PubChem SID
160998847
PubChem CID
79443

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 79443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7251302  LogD (pH = 7.4) 1.7251302 
Log P 1.7251302  Molar Refractivity 41.5932 cm3
Polarizability 15.162998 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
106-110 °C expand Show data source
Density
1.151 expand Show data source
Storage Warning
IRRITANT 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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