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6625-54-3 molecular structure
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1-(chloromethyl)-5-nitronaphthalene

ChemBase ID: 108297
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cccc2c1cccc2CCl
Canonical SMILES:
ClCc1cccc2c1cccc2[N+](=O)[O-]
InChI:
InChI=1S/C11H8ClNO2/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)13(14)15/h1-6H,7H2
InChIKey:
PHZIJSANQGZNPP-UHFFFAOYSA-N

Cite this record

CBID:108297 http://www.chembase.cn/molecule-108297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-5-nitronaphthalene
IUPAC Traditional name
1-(chloromethyl)-5-nitronaphthalene
Synonyms
5-CHLOROMETHYL-1-NITRONAPHTHALENE
CAS Number
6625-54-3
PubChem SID
162094358
PubChem CID
226047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206853 external link Add to cart Please log in.
Data Source Data ID
PubChem 226047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4899487  LogD (pH = 7.4) 3.4899487 
Log P 3.4899487  Molar Refractivity 59.6998 cm3
Polarizability 23.345703 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206853 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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