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116762-24-4 molecular structure
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2-methyl-2-(4-methylphenoxy)propanoyl chloride

ChemBase ID: 56744
Molecular Formular: C11H13ClO2
Molecular Mass: 212.67272
Monoisotopic Mass: 212.06040734
SMILES and InChIs

SMILES:
C(C(=O)Cl)(Oc1ccc(cc1)C)(C)C
Canonical SMILES:
ClC(=O)C(Oc1ccc(cc1)C)(C)C
InChI:
InChI=1S/C11H13ClO2/c1-8-4-6-9(7-5-8)14-11(2,3)10(12)13/h4-7H,1-3H3
InChIKey:
NNHUHOBNVSNTGT-UHFFFAOYSA-N

Cite this record

CBID:56744 http://www.chembase.cn/molecule-56744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-(4-methylphenoxy)propanoyl chloride
IUPAC Traditional name
2-methyl-2-(4-methylphenoxy)propanoyl chloride
Synonyms
2-Methyl-2-(4-methylphenoxy)propanoyl chloride
CAS Number
116762-24-4
MDL Number
MFCD11916250
PubChem SID
162061507
PubChem CID
13978221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13978221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.341839  LogD (pH = 7.4) 3.341839 
Log P 3.341839  Molar Refractivity 56.7127 cm3
Polarizability 22.073833 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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