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4545-21-5 molecular structure
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4-methyl-N'-(1-phenylethylidene)benzene-1-sulfonohydrazide

ChemBase ID: 139896
Molecular Formular: C15H16N2O2S
Molecular Mass: 288.36474
Monoisotopic Mass: 288.09324876
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)N/N=C(\C)/c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)N/N=C(/c1ccccc1)\C
InChI:
InChI=1S/C15H16N2O2S/c1-12-8-10-15(11-9-12)20(18,19)17-16-13(2)14-6-4-3-5-7-14/h3-11,17H,1-2H3
InChIKey:
MIXFDFCKBMCLGN-UHFFFAOYSA-N

Cite this record

CBID:139896 http://www.chembase.cn/molecule-139896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-N'-(1-phenylethylidene)benzene-1-sulfonohydrazide
IUPAC Traditional name
4-methyl-N'-(1-phenylethylidene)benzenesulfonohydrazide
Synonyms
p-Toluenesulfonic acid (α-methylbenzylidene)hydrazide
Acetophenone tosylhydrazone
Acetophenone tosylhydrazone
p-Toluenesulfonic acid (alpha-methylbenzylidene)hydrazide
Acetophenone p-toluenesulfonylhydrazone
苯乙酮对甲苯磺酰腙
苯乙酮甲苯磺酰腙
苯乙酮对甲苯磺酰腙
CAS Number
4545-21-5
MDL Number
MFCD01140191
PubChem SID
162234143
24879721
PubChem CID
5391368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5391368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.821611  H Acceptors
H Donor LogD (pH = 5.5) 3.0772364 
LogD (pH = 7.4) 3.0885615  Log P 3.0770917 
Molar Refractivity 80.175 cm3 Polarizability 31.352137 Å3
Polar Surface Area 58.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-149 °C(lit.) expand Show data source
144-149°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
98% expand Show data source
Linear Formula
C6H5C(CH3)=NNHSO2C6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558087 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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