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443290-10-6 molecular structure
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3-(2-methylpropoxy)benzoyl chloride

ChemBase ID: 56642
Molecular Formular: C11H13ClO2
Molecular Mass: 212.67272
Monoisotopic Mass: 212.06040734
SMILES and InChIs

SMILES:
C(=O)(c1cc(OCC(C)C)ccc1)Cl
Canonical SMILES:
CC(COc1cccc(c1)C(=O)Cl)C
InChI:
InChI=1S/C11H13ClO2/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3
InChIKey:
MZEIEHVQQRRKNM-UHFFFAOYSA-N

Cite this record

CBID:56642 http://www.chembase.cn/molecule-56642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylpropoxy)benzoyl chloride
IUPAC Traditional name
3-(2-methylpropoxy)benzoyl chloride
Synonyms
3-Isobutoxybenzoyl chloride
CAS Number
443290-10-6
MDL Number
MFCD03031490
PubChem SID
162061405
PubChem CID
4772728

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 4772728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2507904  LogD (pH = 7.4) 3.2507904 
Log P 3.2507904  Molar Refractivity 57.3801 cm3
Polarizability 22.120403 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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