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61495-04-3 molecular structure
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2,2-dimethyl-N-(2-methylphenyl)propanamide

ChemBase ID: 146407
Molecular Formular: C12H17NO
Molecular Mass: 191.26948
Monoisotopic Mass: 191.13101417
SMILES and InChIs

SMILES:
Cc1ccccc1NC(=O)C(C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)Nc1ccccc1C
InChI:
InChI=1S/C12H17NO/c1-9-7-5-6-8-10(9)13-11(14)12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKey:
CSGRQLUGMVFNON-UHFFFAOYSA-N

Cite this record

CBID:146407 http://www.chembase.cn/molecule-146407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-N-(2-methylphenyl)propanamide
IUPAC Traditional name
2,2-dimethyl-N-(2-methylphenyl)propanamide
Synonyms
2,2,2′-Trimethylpropionanilide
叔戊酰邻甲基苯胺
CAS Number
61495-04-3
MDL Number
MFCD00075432
PubChem SID
24861494
162240604
PubChem CID
2734005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
349062 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.067661  H Acceptors
H Donor LogD (pH = 5.5) 3.523914 
LogD (pH = 7.4) 3.5239139  Log P 3.523914 
Molar Refractivity 59.6646 cm3 Polarizability 22.506426 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
(CH3)3CCONHC6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 349062 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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