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162103767 molecular structure
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4-[(4-bromophenyl)methyl]oxane-4-carboxylic acid

ChemBase ID: 71571
Molecular Formular: C13H15BrO3
Molecular Mass: 299.1604
Monoisotopic Mass: 298.02045634
SMILES and InChIs

SMILES:
C1OCCC(C1)(C(=O)O)Cc1ccc(cc1)Br
Canonical SMILES:
OC(=O)C1(CCOCC1)Cc1ccc(cc1)Br
InChI:
InChI=1S/C13H15BrO3/c14-11-3-1-10(2-4-11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKey:
KZCDJCVOJBNCHR-UHFFFAOYSA-N

Cite this record

CBID:71571 http://www.chembase.cn/molecule-71571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-bromophenyl)methyl]oxane-4-carboxylic acid
IUPAC Traditional name
4-[(4-bromophenyl)methyl]oxane-4-carboxylic acid
Synonyms
4-(4-Bromobenzyl)tetrahydro-2H-pyran-4-carboxylic acid
PubChem SID
162103767
PubChem CID
56828198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077192 external link Add to cart Please log in.
Data Source Data ID
PubChem 56828198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5703304  H Acceptors
H Donor LogD (pH = 5.5) 1.1768327 
LogD (pH = 7.4) -0.25236478  Log P 3.1007996 
Molar Refractivity 68.2142 cm3 Polarizability 26.539858 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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