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5961-55-7 molecular structure
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4-methoxynaphthalene-1-carbonitrile

ChemBase ID: 145556
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
COc1ccc(c2c1cccc2)C#N
Canonical SMILES:
COc1ccc(c2c1cccc2)C#N
InChI:
InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3
InChIKey:
FRCZUGOIGNQOID-UHFFFAOYSA-N

Cite this record

CBID:145556 http://www.chembase.cn/molecule-145556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxynaphthalene-1-carbonitrile
IUPAC Traditional name
4-methoxynaphthalene-1-carbonitrile
Synonyms
1-Cyano-4-methoxynaphthalene
4-Methoxy-1-naphthonitrile
1-氰基-4-甲氧基萘
4-甲氧基-1-萘腈
4-甲氧基-1-萘甲腈
CAS Number
5961-55-7
EC Number
227-734-6
MDL Number
MFCD00003925
Beilstein Number
2096262
PubChem SID
24849415
162239761
PubChem CID
80063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80063 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 22.249495 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
100-102 °C(lit.) expand Show data source
100-103°C expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
CH3OC10H6CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 154229 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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