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3066-44-2 molecular structure
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[isocyanato(phenyl)methyl]benzene

ChemBase ID: 117895
Molecular Formular: C14H11NO
Molecular Mass: 209.24324
Monoisotopic Mass: 209.08406398
SMILES and InChIs

SMILES:
C(=NC(c1ccccc1)c1ccccc1)=O
Canonical SMILES:
O=C=NC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
InChIKey:
BWLKKFSDKDJGDZ-UHFFFAOYSA-N

Cite this record

CBID:117895 http://www.chembase.cn/molecule-117895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[isocyanato(phenyl)methyl]benzene
IUPAC Traditional name
diphenylmethane monoisocyanate
Synonyms
1,1'-(isocyanatomethylene)dibenzene
CAS Number
3066-44-2
MDL Number
MFCD01863694
PubChem SID
162089494
PubChem CID
4250935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2160-0003 external link Add to cart Please log in.
Data Source Data ID
PubChem 4250935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4660938  LogD (pH = 7.4) 3.4660938 
Log P 3.4660938  Molar Refractivity 62.2336 cm3
Polarizability 24.105698 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.21 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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