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68500-37-8 molecular structure
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4-chloro-7-methoxyquinoline

ChemBase ID: 92044
Molecular Formular: C10H8ClNO
Molecular Mass: 193.62962
Monoisotopic Mass: 193.02944156
SMILES and InChIs

SMILES:
n1ccc(c2ccc(cc12)OC)Cl
Canonical SMILES:
COc1ccc2c(c1)nccc2Cl
InChI:
InChI=1S/C10H8ClNO/c1-13-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3
InChIKey:
UKTYNFPTZDSBLR-UHFFFAOYSA-N

Cite this record

CBID:92044 http://www.chembase.cn/molecule-92044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7-methoxyquinoline
IUPAC Traditional name
4-chloro-7-methoxyquinoline
Synonyms
4-Chloro-7-methoxyquinoline
CAS Number
68500-37-8
MDL Number
MFCD06659036
PubChem SID
162078742
PubChem CID
10607829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.569328  LogD (pH = 7.4) 2.5771728 
Log P 2.5772738  Molar Refractivity 51.2473 cm3
Polarizability 21.33288 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-77°C expand Show data source
Hydrophobicity(logP)
3.074 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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