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883-21-6 molecular structure
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1-methoxynaphthalene-2-carboxylic acid

ChemBase ID: 150340
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
COc1c2ccccc2ccc1C(=O)O
Canonical SMILES:
COc1c(ccc2c1cccc2)C(=O)O
InChI:
InChI=1S/C12H10O3/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey:
PMJACRPIWSINFF-UHFFFAOYSA-N

Cite this record

CBID:150340 http://www.chembase.cn/molecule-150340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxynaphthalene-2-carboxylic acid
IUPAC Traditional name
1-methoxynaphthalene-2-carboxylic acid
Synonyms
1-Methoxy-2-naphthoic acid
1-甲氧基-2-萘甲酸
CAS Number
883-21-6
MDL Number
MFCD00094169
PubChem SID
24877652
162244501
PubChem CID
608722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
529133 external link Add to cart Please log in.
Data Source Data ID
PubChem 608722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6390657  H Acceptors
H Donor LogD (pH = 5.5) 0.60497653 
LogD (pH = 7.4) -0.86637056  Log P 2.4626343 
Molar Refractivity 56.2276 cm3 Polarizability 22.680906 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-129 °C(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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3OC10H6CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 529133 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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