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74205-38-2 molecular structure
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1-(2-methoxyphenyl)cyclobutane-1-carboxylic acid

ChemBase ID: 90626
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
OC(=O)C1(c2ccccc2OC)CCC1
Canonical SMILES:
COc1ccccc1C1(CCC1)C(=O)O
InChI:
InChI=1S/C12H14O3/c1-15-10-6-3-2-5-9(10)12(11(13)14)7-4-8-12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChIKey:
FANXELKZLGBJPO-UHFFFAOYSA-N

Cite this record

CBID:90626 http://www.chembase.cn/molecule-90626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
IUPAC Traditional name
1-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
Synonyms
2-(1-Carboxycyclobut-1-yl)anisole
1-Carboxy-1-(2-methoxyphenyl)cyclobutane
1-(2-Methoxyphenyl)cyclobutane-1-carboxylic acid
CAS Number
74205-38-2
MDL Number
MFCD09864776
PubChem SID
162077415
PubChem CID
21901955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21901955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1380353  H Acceptors
H Donor LogD (pH = 5.5) 1.1556709 
LogD (pH = 7.4) -0.5414792  Log P 2.5331662 
Molar Refractivity 55.7031 cm3 Polarizability 21.837854 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
149 - 151°C expand Show data source
Hydrophobicity(logP)
2.236 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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