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329909-29-7 molecular structure
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3-fluoro-4-methylbenzene-1-sulfonamide

ChemBase ID: 98358
Molecular Formular: C7H8FNO2S
Molecular Mass: 189.2073232
Monoisotopic Mass: 189.02597772
SMILES and InChIs

SMILES:
Fc1c(ccc(c1)S(=O)(=O)N)C
Canonical SMILES:
Cc1ccc(cc1F)S(=O)(=O)N
InChI:
InChI=1S/C7H8FNO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
InChIKey:
IJEDLYZMLJORCY-UHFFFAOYSA-N

Cite this record

CBID:98358 http://www.chembase.cn/molecule-98358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-methylbenzene-1-sulfonamide
IUPAC Traditional name
3-fluoro-4-methylbenzenesulfonamide
Synonyms
3-Fluoro-4-methylbenzenesulfonamide
3-Fluoro-4-methylbenzenesulphonamide
3-氟-4-甲基苯磺酰胺
CAS Number
329909-29-7
MDL Number
MFCD02710419
PubChem SID
24879626
162084796
PubChem CID
2064138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2064138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.672161  H Acceptors
H Donor LogD (pH = 5.5) 1.235374 
LogD (pH = 7.4) 1.2333499  Log P 1.2354 
Molar Refractivity 43.4735 cm3 Polarizability 17.140871 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-134 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H3(CH3)SO2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559644 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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