3,3-dimethyl-2-methylidene-1-phenyl-2,3-dihydro-1H-indole

• ChemBase ID: 139505
• Molecular Formular: C17H17N
• Molecular Mass: 235.32358
• Monoisotopic Mass: 235.13609955
• SMILES: CC1(c2ccccc2N(C1=C)c1ccccc1)C
• Canonical SMILES: C=C1N(c2ccccc2)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C17H17N/c1-13-17(2,3)15-11-7-8-12-16(15)18(13)14-9-5-4-6-10-14/h4-12H,1H2,2-3H3
• InChIKey: USVYORQGMLXJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-methylidene-1-phenyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 3,3-dimethyl-2-methylidene-1-phenylindole
• Synonyms: Phenyl Fischer Base; 3,3-Dimethyl-2-methylene-1-phenylindoline

Database IDs

• CAS Number: 5227-71-4
• MDL Number: MFCD00438714
• PubChem SID: 162233753; 24879258
• PubChem CID: 78895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6399155
• LogD (pH = 7.4): 4.6399155
• Log P: 4.6399155
• Molar Refractivity: 76.3829 cm^3
• Polarizability: 29.384735 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170 °C(lit.)
• Density: 1.034 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6100(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

• Empirical Formula (Hill Notation): C17H17N

DETAILS

Sigma Aldrich - 552291

Application
Used in the preparation of photochromic spiropyrans by reaction with substituted salicylaldehydes.
Packaging
1 g in glass bottle