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36016-40-7 molecular structure
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amino 2,4,6-trimethylbenzene-1-sulfonate

ChemBase ID: 135706
Molecular Formular: C9H13NO3S
Molecular Mass: 215.26942
Monoisotopic Mass: 215.06161428
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)S(=O)(=O)ON)C
Canonical SMILES:
NOS(=O)(=O)c1c(C)cc(cc1C)C
InChI:
InChI=1S/C9H13NO3S/c1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h4-5H,10H2,1-3H3
InChIKey:
CHKQALUEEULCPZ-UHFFFAOYSA-N

Cite this record

CBID:135706 http://www.chembase.cn/molecule-135706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
amino 2,4,6-trimethylbenzene-1-sulfonate
IUPAC Traditional name
amino 2,4,6-trimethylbenzenesulfonate
Synonyms
MSH
O-(Mesitylenesulfonyl)hydroxylamine
O-(2,4,6-Trimethylbenzenesulfonyl)hydroxylamine
O-(Mesitylsulfonyl)hydroxylamine
O-2,4,6-三甲基苯磺酰羟胺
2-[(氨基氧基)磺酰]-1,3,5-三甲基苯
CAS Number
36016-40-7
MDL Number
MFCD08275028
PubChem SID
162229979
PubChem CID
11830845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11830845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5521991  LogD (pH = 7.4) 2.5522254 
Log P 2.5522256  Molar Refractivity 55.8738 cm3
Polarizability 21.996277 Å3 Polar Surface Area 69.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H13NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 671010 external link
Citation
Aminating Reagent1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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