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5485-88-1 molecular structure
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3-chloro-4-hydroxy-5-methoxybenzonitrile

ChemBase ID: 238833
Molecular Formular: C8H6ClNO2
Molecular Mass: 183.59174
Monoisotopic Mass: 183.00870612
SMILES and InChIs

SMILES:
c1(c(cc(C#N)cc1OC)Cl)O
Canonical SMILES:
COc1cc(C#N)cc(c1O)Cl
InChI:
InChI=1S/C8H6ClNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
InChIKey:
GQXBIXKRMCRSCG-UHFFFAOYSA-N

Cite this record

CBID:238833 http://www.chembase.cn/molecule-238833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-hydroxy-5-methoxybenzonitrile
IUPAC Traditional name
3-chloro-4-hydroxy-5-methoxybenzonitrile
Synonyms
3-chloro-4-hydroxy-5-methoxybenzonitrile
CAS Number
5485-88-1
MDL Number
MFCD01647614
PubChem SID
164294743
PubChem CID
1220717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10894 external link Add to cart Please log in.
Data Source Data ID
PubChem 1220717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.884644  H Acceptors
H Donor LogD (pH = 5.5) 1.954745 
LogD (pH = 7.4) 1.3526486  Log P 1.9721501 
Molar Refractivity 45.0285 cm3 Polarizability 17.232948 Å3
Polar Surface Area 53.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
141 - 143°C expand Show data source
Hydrophobicity(logP)
1.887 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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