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66849-11-4 molecular structure
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2-(propan-2-yloxy)benzoyl chloride

ChemBase ID: 56826
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
c1cc(c(cc1)OC(C)C)C(=O)Cl
Canonical SMILES:
CC(Oc1ccccc1C(=O)Cl)C
InChI:
InChI=1S/C10H11ClO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3
InChIKey:
CIYMDTDRZWFTTL-UHFFFAOYSA-N

Cite this record

CBID:56826 http://www.chembase.cn/molecule-56826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yloxy)benzoyl chloride
IUPAC Traditional name
2-isopropoxybenzoyl chloride
Synonyms
2-Isopropoxybenzoyl chloride
CAS Number
66849-11-4
MDL Number
MFCD11111058
PubChem SID
162061589
PubChem CID
15921914

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 15921914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.77987  LogD (pH = 7.4) 2.77987 
Log P 2.77987  Molar Refractivity 52.8033 cm3
Polarizability 20.287151 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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