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579-75-9 molecular structure
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2-methoxybenzoic acid

ChemBase ID: 89759
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)OC)O
Canonical SMILES:
COc1ccccc1C(=O)O
InChI:
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey:
ILUJQPXNXACGAN-UHFFFAOYSA-N

Cite this record

CBID:89759 http://www.chembase.cn/molecule-89759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxybenzoic acid
IUPAC Traditional name
o-anisic acid
Synonyms
2-Methoxybenzoic acid
2-Methoxybenzoic Acid
o-Anisic acid
2-Carboxyanisole
o-Methylsalicylic acid
2-Methoxybenzoic acid 98%
2-Methoxybenzoic acid
o-Anisic acid
o-Anisic acid
O-Anisic acid
2-甲氧基苯甲酸
2-甲氧基苯甲酸
O-甲基水杨酸
邻茴香酸
邻茴香酸
CAS Number
579-75-9
EC Number
209-447-8
MDL Number
MFCD00002431
Beilstein Number
509929
PubChem SID
24883555
24850281
162076615
24901944
PubChem CID
11370
Chemspider ID
10892
FEMA ID
3943
Wikipedia Title
O-Anisic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7270813  H Acceptors
H Donor LogD (pH = 5.5) -0.29948485 
LogD (pH = 7.4) -1.8212019  Log P 1.4731574 
Molar Refractivity 39.7774 cm3 Polarizability 15.196165 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
101–103 °C expand Show data source
98-100 °C(lit.) expand Show data source
98-100°C expand Show data source
99-102 °C expand Show data source
99-103°C expand Show data source
Boiling Point
200°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
BZ4385000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% expand Show data source
≥99.0% (T) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Linear Formula
CH3OC6H4CO2H expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 169978 external link
Packaging
25, 100 g in poly bottle
Application
Employed in the synthesis of phthalides.1
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Birch reduction followed by in situ alkylation of the resulting anion provides an efficient synthesis of 2-alkyl-2-cyclohexenones: J. Org. Chem., 41, 2649 (1976); Org. Synth. Coll., 7, 249 (1990):
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PATENTS

PATENTS

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INTERNET

INTERNET

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