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603-78-1 molecular structure
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2,3-dibromobenzoic acid

ChemBase ID: 288537
Molecular Formular: C7H4Br2O2
Molecular Mass: 279.91346
Monoisotopic Mass: 277.85780337
SMILES and InChIs

SMILES:
O=C(O)c1cccc(Br)c1Br
Canonical SMILES:
OC(=O)c1cccc(c1Br)Br
InChI:
InChI=1S/C7H4Br2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey:
YNVNFMCYBIBHLH-UHFFFAOYSA-N

Cite this record

CBID:288537 http://www.chembase.cn/molecule-288537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromobenzoic acid
IUPAC Traditional name
2,3-dibromobenzoic acid
Synonyms
2,3-Dibromobenzoic acid
CAS Number
603-78-1
MDL Number
MFCD11520726
PubChem SID
180674068
PubChem CID
182487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 182487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1046138  H Acceptors
H Donor LogD (pH = 5.5) 0.8019807 
LogD (pH = 7.4) -0.2924401  Log P 3.168334 
Molar Refractivity 48.5598 cm3 Polarizability 18.746109 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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