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914636-38-7 molecular structure
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4-bromo-1-fluoro-2-methanesulfonylbenzene

ChemBase ID: 94948
Molecular Formular: C7H6BrFO2S
Molecular Mass: 253.0887432
Monoisotopic Mass: 251.92559065
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(ccc(c1)Br)F)C
Canonical SMILES:
Brc1ccc(c(c1)S(=O)(=O)C)F
InChI:
InChI=1S/C7H6BrFO2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3
InChIKey:
VXQZZSWCUVJUEG-UHFFFAOYSA-N

Cite this record

CBID:94948 http://www.chembase.cn/molecule-94948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-fluoro-2-methanesulfonylbenzene
IUPAC Traditional name
4-bromo-1-fluoro-2-methanesulfonylbenzene
Synonyms
4-Bromo-1-fluoro-2-(methylsulphonyl)benzene
5-Bromo-2-fluorophenyl methyl sulphone 99%
CAS Number
914636-38-7
MDL Number
MFCD08458078
PubChem SID
162081600
PubChem CID
26985424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC2624 external link Add to cart Please log in.
Data Source Data ID
PubChem 26985424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.536104  H Acceptors
H Donor LogD (pH = 5.5) 1.725009 
LogD (pH = 7.4) 1.725009  Log P 1.725009 
Molar Refractivity 47.9008 cm3 Polarizability 19.079643 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
95-96°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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