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1498-89-1 molecular structure
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8-methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole]

ChemBase ID: 151056
Molecular Formular: C20H20N2O4
Molecular Mass: 352.3838
Monoisotopic Mass: 352.14230713
SMILES and InChIs

SMILES:
CC1(c2ccccc2N(C21C=Cc1cc(cc(c1O2)OC)[N+](=O)[O-])C)C
Canonical SMILES:
COc1cc(cc2c1OC1(C=C2)N(C)c2c(C1(C)C)cccc2)[N+](=O)[O-]
InChI:
InChI=1S/C20H20N2O4/c1-19(2)15-7-5-6-8-16(15)21(3)20(19)10-9-13-11-14(22(23)24)12-17(25-4)18(13)26-20/h5-12H,1-4H3
InChIKey:
IZDVWQPIYXTGIF-UHFFFAOYSA-N

Cite this record

CBID:151056 http://www.chembase.cn/molecule-151056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole]
IUPAC Traditional name
8-methoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
Synonyms
1′,3′-Dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H)-indole]
1′,3′-二氢-8-甲氧基-1′,3′,3′-三甲基-6-硝基螺[2H-1-苯并吡喃-2,2′-(2H)-吲哚]
CAS Number
1498-89-1
EC Number
216-103-0
MDL Number
MFCD00216608
PubChem SID
162245215
24867158
PubChem CID
99765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
433926 external link Add to cart Please log in.
Data Source Data ID
PubChem 99765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 67.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 5.2118425 
LogD (pH = 7.4) 5.2118425  Log P 5.2118425 
Molar Refractivity 100.7244 cm3 Polarizability 37.30126 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-162 °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
26-36 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
97% expand Show data source
Empirical Formula (Hill Notation)
C20H20N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 433926 external link
Application
Photochromic dye
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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