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611-00-7 molecular structure
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2,4-dibromobenzoic acid

ChemBase ID: 69616
Molecular Formular: C7H4Br2O2
Molecular Mass: 279.91346
Monoisotopic Mass: 277.85780337
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)Br)Br)O
Canonical SMILES:
Brc1ccc(c(c1)Br)C(=O)O
InChI:
InChI=1S/C7H4Br2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey:
NAGGYODWMPFKJQ-UHFFFAOYSA-N

Cite this record

CBID:69616 http://www.chembase.cn/molecule-69616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dibromobenzoic acid
IUPAC Traditional name
2,4-dibromobenzoic acid
Synonyms
2,4-Dibromobenzoic acid
CAS Number
611-00-7
MDL Number
MFCD00234253
PubChem SID
162035342
PubChem CID
11896

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2184463  H Acceptors
H Donor LogD (pH = 5.5) 0.9083867 
LogD (pH = 7.4) -0.27380702  Log P 3.168334 
Molar Refractivity 48.5598 cm3 Polarizability 18.74094 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)
Melting Point
50 - 52°C expand Show data source
50-52°C expand Show data source
Hydrophobicity(logP)
3.093 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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