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80213-28-1 molecular structure
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3-methanesulfonylaniline hydrochloride

ChemBase ID: 10246
Molecular Formular: C7H10ClNO2S
Molecular Mass: 207.6778
Monoisotopic Mass: 207.01207725
SMILES and InChIs

SMILES:
c1(cccc(c1)S(=O)(=O)C)N.Cl
Canonical SMILES:
Nc1cccc(c1)S(=O)(=O)C.Cl
InChI:
InChI=1S/C7H9NO2S.ClH/c1-11(9,10)7-4-2-3-6(8)5-7;/h2-5H,8H2,1H3;1H
InChIKey:
ZMPXGSYLKFAGOV-UHFFFAOYSA-N

Cite this record

CBID:10246 http://www.chembase.cn/molecule-10246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methanesulfonylaniline hydrochloride
IUPAC Traditional name
3-methanesulfonylaniline hydrochloride
Synonyms
3-Aminophenyl methyl sulphone hydrochloride
3-(Methylsulphonyl)aniline hydrochloride
3-(methylsulfonyl)aniline hydrochloride
3-Methylsulfonylaniline hydrochloride
CAS Number
80213-28-1
MDL Number
MFCD00216487
PubChem SID
160973553
PubChem CID
2735179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.69419  H Acceptors
H Donor LogD (pH = 5.5) -0.015694551 
LogD (pH = 7.4) -0.015375663  Log P -0.0153715955 
Molar Refractivity 44.762 cm3 Polarizability 17.460678 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
149 - 151°C expand Show data source
228-230°C(dec) expand Show data source
228-230(dec.)°C expand Show data source
Hydrophobicity(logP)
-0.026 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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