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467235-27-4 molecular structure
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(2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid

ChemBase ID: 162967
Molecular Formular: C15H20BrClO4
Molecular Mass: 379.6739
Monoisotopic Mass: 378.0233488
SMILES and InChIs

SMILES:
c1c(ccc(c1)OCCCCCC[C@](O)(C(=O)O)CBr)Cl
Canonical SMILES:
BrC[C@@](C(=O)O)(CCCCCCOc1ccc(cc1)Cl)O
InChI:
InChI=1S/C15H20BrClO4/c16-11-15(20,14(18)19)9-3-1-2-4-10-21-13-7-5-12(17)6-8-13/h5-8,20H,1-4,9-11H2,(H,18,19)/t15-/m1/s1
InChIKey:
DWOYOYYLEZEUMR-OAHLLOKOSA-N

Cite this record

CBID:162967 http://www.chembase.cn/molecule-162967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid
IUPAC Traditional name
(2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid
Synonyms
(2S)-2-(Bromomethyl)-8-(4-chlorophenoxy)-2-hydroxy-octanoic Acid
(S)-2-Bromomethyl-2-hydroxy-8-(4-chlorophenoxy)octanoic Acid
CAS Number
467235-27-4
PubChem SID
162257102
PubChem CID
29974996

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B685375 external link Add to cart
PubChem 29974996 external link
Data Source Data ID Price
TRC
B685375 external link Add to cart Please log in.
Data Source Data ID
PubChem 29974996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1122584  H Acceptors
H Donor LogD (pH = 5.5) 1.89717 
LogD (pH = 7.4) 0.79678035  Log P 4.2564282 
Molar Refractivity 85.0527 cm3 Polarizability 33.413918 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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