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56651-60-6 molecular structure
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1-(isocyanatomethyl)-4-methoxybenzene

ChemBase ID: 35928
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
C(=NCc1ccc(cc1)OC)=O
Canonical SMILES:
COc1ccc(cc1)CN=C=O
InChI:
InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKey:
QRBHVARIMDDOOV-UHFFFAOYSA-N

Cite this record

CBID:35928 http://www.chembase.cn/molecule-35928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(isocyanatomethyl)-4-methoxybenzene
IUPAC Traditional name
1-(isocyanatomethyl)-4-methoxybenzene
Synonyms
1-(Isocyanatomethyl)-4-methoxybenzene
CAS Number
56651-60-6
MDL Number
MFCD00673064
PubChem SID
160999235
PubChem CID
187910

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 187910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5241823  LogD (pH = 7.4) 1.5241823 
Log P 1.5241823  Molar Refractivity 44.414 cm3
Polarizability 17.02169 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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