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65262-96-6 molecular structure
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3-chloro-5-methoxyphenol

ChemBase ID: 294385
Molecular Formular: C7H7ClO2
Molecular Mass: 158.58228
Monoisotopic Mass: 158.01345714
SMILES and InChIs

SMILES:
Oc1cc(OC)cc(Cl)c1
Canonical SMILES:
COc1cc(O)cc(c1)Cl
InChI:
InChI=1S/C7H7ClO2/c1-10-7-3-5(8)2-6(9)4-7/h2-4,9H,1H3
InChIKey:
LZVYZZFCAMPFOQ-UHFFFAOYSA-N

Cite this record

CBID:294385 http://www.chembase.cn/molecule-294385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-methoxyphenol
IUPAC Traditional name
3-chloro-5-methoxyphenol
Synonyms
3-Chloro-5-methoxyphenol
CAS Number
65262-96-6
PubChem SID
180679916
PubChem CID
103339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD85954 Please log in.
Data Source Data ID
PubChem 103339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.761949  H Acceptors
H Donor LogD (pH = 5.5) 2.115818 
LogD (pH = 7.4) 2.097703  Log P 2.1160538 
Molar Refractivity 39.3069 cm3 Polarizability 15.355085 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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