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

• ChemBase ID: 146649
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: CC1(c2ccccc2N(C21C=Cc1cc(ccc1O2)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C=CC1(O2)N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19/h4-12H,1-3H3
• InChIKey: PSXPTGAEJZYNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole]
• IUPAC Traditional name: 1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• Synonyms: 1′,3′-Dihydro-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H)-indole]; 1′,3′-二氢-1′3′,3′-三甲基-6-硝基螺[2H-1-苯并吡喃-2,2′-(2H)-吲哚]

Database IDs

• CAS Number: 1498-88-0
• EC Number: 216-102-5
• MDL Number: MFCD00059175
• PubChem SID: 24856545; 162240842
• PubChem CID: 99766

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3695135
• LogD (pH = 7.4): 5.3695135
• Log P: 5.3695135
• Molar Refractivity: 94.2612 cm^3
• Polarizability: 34.77351 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 179-180 °C(lit.)
• Absorption Wavelength: λmax 242 nm in ethanol

Safety Information

• RTECS: WG9870000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Empirical Formula (Hill Notation): C19H18N2O3

DETAILS

Sigma Aldrich - 273619

Application
Photochromic spiropyran dye.
Packaging
1 g in glass bottle