5'-methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole]

• ChemBase ID: 158531
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: CC1(c2cc(ccc2N(C21C=Cc1cc(ccc1O2)[N+](=O)[O-])C)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)(C)C1(N2C)C=Cc2c(O1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C20H20N2O4/c1-19(2)16-12-15(25-4)6-7-17(16)21(3)20(19)10-9-13-11-14(22(23)24)5-8-18(13)26-20/h5-12H,1-4H3
• InChIKey: YPVXHRMUYMHMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole]
• IUPAC Traditional name: 5'-methoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• Synonyms: 1′,3′-Dihydro-5′-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H)-indole]; U - 2,3,4-Trichlorophenol; 1′,3′-二氢-5′-甲氧基-1′,3′,3′-三甲基-6-硝基螺[2H-1-苯并吡喃-2,2′-(2H)-吲哚]; 2,3,4-三氯苯酚

Database IDs

• CAS Number: 16331-96-7; 15950-66-0
• EC Number: 240-405-1
• MDL Number: MFCD00274627
• PubChem SID: 162252667; 24867778
• PubChem CID: 85986

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2118425
• LogD (pH = 7.4): 5.2118425
• Log P: 5.2118425
• Molar Refractivity: 100.7244 cm^3
• Polarizability: 37.297756 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H20N2O4

DETAILS

Sigma Aldrich - 442283

Application
Photochromic dye
Packaging
500 mg in glass bottle

Sigma Aldrich - 442283

Application
Photochromic dye
Packaging
500 mg in glass bottle