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16000-39-8 molecular structure
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2-methoxynaphthalene-1-carbonitrile

ChemBase ID: 135430
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
COc1ccc2ccccc2c1C#N
Canonical SMILES:
N#Cc1c(OC)ccc2c1cccc2
InChI:
InChI=1S/C12H9NO/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7H,1H3
InChIKey:
KPIZWRFKCSLGQK-UHFFFAOYSA-N

Cite this record

CBID:135430 http://www.chembase.cn/molecule-135430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxynaphthalene-1-carbonitrile
IUPAC Traditional name
2-methoxynaphthalene-1-carbonitrile
Synonyms
1-Cyano-2-methoxynaphthalene
2-Methoxy-1-naphthonitrile
1-氰基-2-甲氧基萘
2-甲氧基-1-萘腈
CAS Number
16000-39-8
EC Number
240-133-3
MDL Number
MFCD00003867
PubChem SID
162229704
PubChem CID
85232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
152773 external link Add to cart Please log in.
Data Source Data ID
PubChem 85232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6611476  LogD (pH = 7.4) 2.6611476 
Log P 2.6611476  Molar Refractivity 54.693 cm3
Polarizability 22.247826 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)
Melting Point
95-96 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Linear Formula
CH3OC10H6CN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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