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713104-07-5 molecular structure
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2-chloro-5-methoxy-4-(propan-2-yloxy)benzoic acid

ChemBase ID: 312070
Molecular Formular: C11H13ClO4
Molecular Mass: 244.67152
Monoisotopic Mass: 244.05023658
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)OC)OC(C)C)Cl)C(=O)O
Canonical SMILES:
COc1cc(C(=O)O)c(cc1OC(C)C)Cl
InChI:
InChI=1S/C11H13ClO4/c1-6(2)16-10-5-8(12)7(11(13)14)4-9(10)15-3/h4-6H,1-3H3,(H,13,14)
InChIKey:
SJDKPTLZBDUBFM-UHFFFAOYSA-N

Cite this record

CBID:312070 http://www.chembase.cn/molecule-312070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methoxy-4-(propan-2-yloxy)benzoic acid
IUPAC Traditional name
2-chloro-4-isopropoxy-5-methoxybenzoic acid
Synonyms
2-chloro-4-isopropoxy-5-methoxybenzoic acid
CAS Number
713104-07-5
MDL Number
MFCD05996113

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.35298952  LogD (pH = 7.4) -0.7635826 
Log P 2.6929138  Molar Refractivity 60.2128 cm3
Polarizability 23.348038 Å3 Polar Surface Area 55.76 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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