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85864-33-1 molecular structure
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N-(2-benzylphenyl)-2,2-dimethylpropanamide

ChemBase ID: 146430
Molecular Formular: C18H21NO
Molecular Mass: 267.36544
Monoisotopic Mass: 267.1623143
SMILES and InChIs

SMILES:
CC(C)(C)C(=O)Nc1ccccc1Cc1ccccc1
Canonical SMILES:
O=C(C(C)(C)C)Nc1ccccc1Cc1ccccc1
InChI:
InChI=1S/C18H21NO/c1-18(2,3)17(20)19-16-12-8-7-11-15(16)13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,19,20)
InChIKey:
BDYMLDYIYIGVCY-UHFFFAOYSA-N

Cite this record

CBID:146430 http://www.chembase.cn/molecule-146430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-benzylphenyl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(2-benzylphenyl)-2,2-dimethylpropanamide
Synonyms
2′-Benzyl-2,2-dimethylpropionanilide
2'-苄基-2,2-二甲基丙酰苯胺
CAS Number
85864-33-1
MDL Number
MFCD00075427
PubChem SID
162240626
24861489
PubChem CID
736045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
348996 external link Add to cart Please log in.
Data Source Data ID
PubChem 736045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.823081  H Acceptors
H Donor LogD (pH = 5.5) 5.102287 
LogD (pH = 7.4) 5.1022863  Log P 5.102287 
Molar Refractivity 84.3606 cm3 Polarizability 32.13346 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90 °C(lit.) expand Show data source
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)3CCONHC6H4CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 348996 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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