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249647-25-4 molecular structure
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3-bromo-4-iodobenzoic acid

ChemBase ID: 257222
Molecular Formular: C7H4BrIO2
Molecular Mass: 326.91393
Monoisotopic Mass: 325.84393937
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)I)Br)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)Br)I
InChI:
InChI=1S/C7H4BrIO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
InChIKey:
XTSUGBHLVDLGFX-UHFFFAOYSA-N

Cite this record

CBID:257222 http://www.chembase.cn/molecule-257222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-iodobenzoic acid
IUPAC Traditional name
3-bromo-4-iodobenzoic acid
Synonyms
3-bromo-4-iodobenzoic acid
CAS Number
249647-25-4
249647-24-3
MDL Number
MFCD06808825
PubChem SID
164313132
PubChem CID
16640907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9038699  H Acceptors
H Donor LogD (pH = 5.5) 1.7265604 
LogD (pH = 7.4) 0.11693818  Log P 3.3285258 
Molar Refractivity 54.2995 cm3 Polarizability 21.13405 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
243 - 245°C expand Show data source
Hydrophobicity(logP)
4.003 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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