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1552-42-7 molecular structure
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6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 158748
Molecular Formular: C26H29N3O2
Molecular Mass: 415.52736
Monoisotopic Mass: 415.22597718
SMILES and InChIs

SMILES:
CN(C)c1ccc(cc1)C1(c2ccc(cc2C(=O)O1)N(C)C)c1ccc(cc1)N(C)C
Canonical SMILES:
CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C
InChI:
InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
InChIKey:
IPAJDLMMTVZVPP-UHFFFAOYSA-N

Cite this record

CBID:158748 http://www.chembase.cn/molecule-158748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
Synonyms
Crystal Violet lactone
结晶紫内酯
CAS Number
1552-42-7
EC Number
216-293-5
MDL Number
MFCD00070611
PubChem SID
24859900
162252884
PubChem CID
73773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.148706  LogD (pH = 7.4) 5.2827177 
Log P 5.2845635  Molar Refractivity 130.3613 cm3
Polarizability 47.6684 Å3 Polar Surface Area 36.02 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
180°C-183°C expand Show data source
180-183 °C(lit.) expand Show data source
Absorption Wavelength
λmax 354 nm 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 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 97% expand Show data source
Empirical Formula (Hill Notation)
C26H29N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 332488 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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