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1122-85-6 molecular structure
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phenyl cyanate

ChemBase ID: 176539
Molecular Formular: C7H5NO
Molecular Mass: 119.1207
Monoisotopic Mass: 119.03711379
SMILES and InChIs

SMILES:
c1ccccc1OC#N
Canonical SMILES:
N#COc1ccccc1
InChI:
InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey:
CWHFDTWZHFRTAB-UHFFFAOYSA-N

Cite this record

CBID:176539 http://www.chembase.cn/molecule-176539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl cyanate
IUPAC Traditional name
phenyl cyanate
Synonyms
Cyanic Acid Phenyl Ester
Phenyl Cyanate
CAS Number
1122-85-6
MDL Number
MFCD04973644
PubChem SID
164232449
PubChem CID
70740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7960911  LogD (pH = 7.4) 1.7960911 
Log P 1.7960911  Molar Refractivity 33.4801 cm3
Polarizability 12.677291 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Light Pink Oil expand Show data source
Boiling Point
77-79°C @13mm expand Show data source
Hydrophobicity(logP)
-0.085 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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