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4937-62-6 molecular structure
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2-benzoyl-5-methylaniline

ChemBase ID: 149392
Molecular Formular: C14H13NO
Molecular Mass: 211.25912
Monoisotopic Mass: 211.09971404
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)N)C(=O)c1ccccc1
Canonical SMILES:
Cc1ccc(c(c1)N)C(=O)c1ccccc1
InChI:
InChI=1S/C14H13NO/c1-10-7-8-12(13(15)9-10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3
InChIKey:
YINYAGBOKBLJHY-UHFFFAOYSA-N

Cite this record

CBID:149392 http://www.chembase.cn/molecule-149392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzoyl-5-methylaniline
IUPAC Traditional name
2-benzoyl-5-methylaniline
Synonyms
2-Amino-4-methylbenzophenone
2-氨基-4-甲基二苯甲酮
CAS Number
4937-62-6
EC Number
225-577-8
MDL Number
MFCD00007816
PubChem SID
162243558
24854923
PubChem CID
78651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
248231 external link Add to cart Please log in.
Data Source Data ID
PubChem 78651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7662385  LogD (pH = 7.4) 3.7670834 
Log P 3.7670944  Molar Refractivity 66.3751 cm3
Polarizability 24.911993 Å3 Polar Surface Area 43.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-66 °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
H2NC6H3(CH3)C(O)C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 248231 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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