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91367-09-8 molecular structure
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2-(2-chloro-4-methoxyphenyl)acetic acid

ChemBase ID: 34958
Molecular Formular: C9H9ClO3
Molecular Mass: 200.61896
Monoisotopic Mass: 200.02402183
SMILES and InChIs

SMILES:
c1(c(CC(=O)O)ccc(c1)OC)Cl
Canonical SMILES:
COc1ccc(c(c1)Cl)CC(=O)O
InChI:
InChI=1S/C9H9ClO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey:
KINVBFAPQYQPTG-UHFFFAOYSA-N

Cite this record

CBID:34958 http://www.chembase.cn/molecule-34958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-methoxyphenyl)acetic acid
IUPAC Traditional name
(2-chloro-4-methoxyphenyl)acetic acid
Synonyms
(2-Chloro-4-methoxyphenyl)acetic acid
2-(2-chloro-4-methoxyphenyl)acetic acid
CAS Number
91367-09-8
MDL Number
MFCD02664702
PubChem SID
160998265
PubChem CID
4209132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4209132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6188416  H Acceptors
H Donor LogD (pH = 5.5) 0.18018898 
LogD (pH = 7.4) -1.2790039  Log P 2.0573676 
Molar Refractivity 48.6336 cm3 Polarizability 18.979856 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
118 - 120°C expand Show data source
Hydrophobicity(logP)
2.186 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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