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3173-72-6 molecular structure
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1,5-diisocyanatonaphthalene

ChemBase ID: 798143
Molecular Formular: C12H6N2O2
Molecular Mass: 210.18824
Monoisotopic Mass: 210.04292744
SMILES and InChIs

SMILES:
c1cc2c(c(c1)N=C=O)cccc2N=C=O
Canonical SMILES:
O=C=Nc1cccc2c1cccc2N=C=O
InChI:
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
InChIKey:
SBJCUZQNHOLYMD-UHFFFAOYSA-N

Cite this record

CBID:798143 http://www.chembase.cn/molecule-798143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-diisocyanatonaphthalene
IUPAC Traditional name
1,5-naphthylene di-isocyanate
Synonyms
1,5-Naphthalene diisocyanate
CAS Number
3173-72-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10476 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10476 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.781834  LogD (pH = 7.4) 2.781834 
Log P 2.781834  Molar Refractivity 60.6522 cm3
Polarizability 22.450369 Å3 Polar Surface Area 58.86 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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