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41295-58-3 molecular structure
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4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one

ChemBase ID: 113502
Molecular Formular: C12H11ClO2
Molecular Mass: 222.66754
Monoisotopic Mass: 222.04475727
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2C)C)CCl
Canonical SMILES:
ClCc1cc(=O)oc2c1c(C)cc(c2)C
InChI:
InChI=1S/C12H11ClO2/c1-7-3-8(2)12-9(6-13)5-11(14)15-10(12)4-7/h3-5H,6H2,1-2H3
InChIKey:
UAHMLRJDORGFNT-UHFFFAOYSA-N

Cite this record

CBID:113502 http://www.chembase.cn/molecule-113502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one
IUPAC Traditional name
4-(chloromethyl)-5,7-dimethylchromen-2-one
Synonyms
4-(Chloromethyl)-5,7-dimethyl-2H-chromen-2-one
CAS Number
41295-58-3
MDL Number
MFCD03664464
PubChem SID
162098834
PubChem CID
940069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 940069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1834178  LogD (pH = 7.4) 3.1834178 
Log P 3.1834178  Molar Refractivity 60.7387 cm3
Polarizability 22.892956 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.315 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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