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5309-18-2 molecular structure
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1,7-dimethoxynaphthalene

ChemBase ID: 81195
Molecular Formular: C12H12O2
Molecular Mass: 188.22248
Monoisotopic Mass: 188.08372962
SMILES and InChIs

SMILES:
O(c1cccc2ccc(cc12)OC)C
Canonical SMILES:
COc1ccc2c(c1)c(OC)ccc2
InChI:
InChI=1S/C12H12O2/c1-13-10-7-6-9-4-3-5-12(14-2)11(9)8-10/h3-8H,1-2H3
InChIKey:
SNJIXGITYNNHDO-UHFFFAOYSA-N

Cite this record

CBID:81195 http://www.chembase.cn/molecule-81195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,7-dimethoxynaphthalene
IUPAC Traditional name
1,7-dimethoxynaphthalene
Synonyms
1,7-dimethoxynaphthalene
1,7-Dimethoxynaphthalene
1,7-二甲氧基萘
CAS Number
5309-18-2
MDL Number
MFCD00039590
PubChem SID
162068314
24880814
PubChem CID
79197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.64738  LogD (pH = 7.4) 2.64738 
Log P 2.64738  Molar Refractivity 55.4346 cm3
Polarizability 22.92023 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
289-290 °C(lit.) expand Show data source
Density
1.132 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6160(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
C10H6(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 575585 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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