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24653-99-4 molecular structure
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2,3-dibromo-3-(4-chlorophenyl)propanoic acid

ChemBase ID: 166958
Molecular Formular: C9H7Br2ClO2
Molecular Mass: 342.41168
Monoisotopic Mass: 339.85013114
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(C(Br)C(=O)O)Br)Cl
Canonical SMILES:
BrC(C(C(=O)O)Br)c1ccc(cc1)Cl
InChI:
InChI=1S/C9H7Br2ClO2/c10-7(8(11)9(13)14)5-1-3-6(12)4-2-5/h1-4,7-8H,(H,13,14)
InChIKey:
VVMCVHQTBODLRQ-UHFFFAOYSA-N

Cite this record

CBID:166958 http://www.chembase.cn/molecule-166958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromo-3-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
2,3-dibromo-3-(4-chlorophenyl)propanoic acid
Synonyms
α,β-Dibromo-4-chloro-benzenepropanoic Acid
NSC 122941
2,3-Dibromo-3-(4-chlorophenyl)propanoic Acid
CAS Number
24653-99-4
PubChem SID
162261091
PubChem CID
275847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D425220 external link Add to cart
PubChem 275847 external link
Data Source Data ID Price
TRC
D425220 external link Add to cart Please log in.
Data Source Data ID
PubChem 275847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4878721  H Acceptors
H Donor LogD (pH = 5.5) 1.0523976 
LogD (pH = 7.4) 0.43787777  Log P 3.9497197 
Molar Refractivity 61.5401 cm3 Polarizability 24.146584 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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