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177662-76-9 molecular structure
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4-methanesulfonylaniline hydrochloride

ChemBase ID: 10160
Molecular Formular: C7H10ClNO2S
Molecular Mass: 207.6778
Monoisotopic Mass: 207.01207725
SMILES and InChIs

SMILES:
c1c(ccc(c1)S(=O)(=O)C)N.Cl
Canonical SMILES:
Nc1ccc(cc1)S(=O)(=O)C.Cl
InChI:
InChI=1S/C7H9NO2S.ClH/c1-11(9,10)7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
InChIKey:
NMEAGYKSZYLEAS-UHFFFAOYSA-N

Cite this record

CBID:10160 http://www.chembase.cn/molecule-10160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methanesulfonylaniline hydrochloride
IUPAC Traditional name
4-methylsulfonylaniline hydrochloride
Synonyms
4-(Methylsulphonyl)aniline hydrochloride
4-Methylsulfonylaniline hydrochloride
4-Aminophenyl methyl sulfone hydrochloride
4-(Methanesulfonyl)aniline hydrochloride
4-(Methylsulfonyl)aniline hydrochloride
4-甲烷磺酰苯胺 盐酸盐
CAS Number
177662-76-9
MDL Number
MFCD00216490
PubChem SID
160973467
PubChem CID
2735180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.761042  H Acceptors
H Donor LogD (pH = 5.5) -0.015468165 
LogD (pH = 7.4) -0.015372812  Log P -0.0153715955 
Molar Refractivity 44.762 cm3 Polarizability 17.459888 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
>183°C(dec) expand Show data source
>183(dec.)°C expand Show data source
237-239°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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