6,8-dibromo-1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]

• ChemBase ID: 158565
• Molecular Formular: C19H17Br2NO
• Molecular Mass: 435.15238
• Monoisotopic Mass: 432.96768817
• SMILES: CC1(c2ccccc2N(C21C=Cc1cc(cc(c1O2)Br)Br)C)C
• Canonical SMILES: Brc1cc(Br)c2c(c1)C=CC1(O2)N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C19H17Br2NO/c1-18(2)14-6-4-5-7-16(14)22(3)19(18)9-8-12-10-13(20)11-15(21)17(12)23-19/h4-11H,1-3H3
• InChIKey: SGACMEJZUBOUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]
• IUPAC Traditional name: 6,8-dibromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]
• Synonyms: SP-12; 6,8-Dibromo-1′,3′-dihydro-1′,3′,3′-trimethylspiro[2H-1-benzopyran-2,2′-(2H)-indole]; 6,8-二溴-1′,3′-二氢-1′,3′,3′-三甲基螺[2H-1-苯并吡喃-2,2′-(2H)-吲哚]

Database IDs

• CAS Number: 20200-62-8
• MDL Number: MFCD00216613
• PubChem SID: 24867191; 162252701
• PubChem CID: 4311839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.967035
• LogD (pH = 7.4): 6.967035
• Log P: 6.967035
• Molar Refractivity: 102.1821 cm^3
• Polarizability: 38.44735 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118-120 °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: 97%
• Empirical Formula (Hill Notation): C19H17Br2NO

DETAILS

Sigma Aldrich - 434353

Application
Photochromic dye