4-{[4-(dimethylamino)phenyl]imino}cyclohexa-2,5-dien-1-one

• ChemBase ID: 110822
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: CN(C)c1ccc(cc1)/N=C\1/C=CC(=O)C=C1
• Canonical SMILES: CN(c1ccc(cc1)/N=C/1\C=CC(=O)C=C1)C
• InChI: InChI=1S/C14H14N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10H,1-2H3
• InChIKey: LHGMHYDJNXEEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl]imino}cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl]imino}cyclohexa-2,5-dien-1-one
• Synonyms: PHENOL BLUE; Phenol Blue; N,N-Dimethylindoaniline

Database IDs

• CAS Number: 2150-58-5
• EC Number: 218-434-6
• MDL Number: MFCD00001620
• PubChem SID: 24854116; 162096962
• PubChem CID: 75078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2350116
• LogD (pH = 7.4): 3.2931263
• Log P: 3.2939162
• Molar Refractivity: 74.203 cm^3
• Polarizability: 25.773478 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133°C; 133-134 °C(lit.)
• Absorption Wavelength: λmax 608 nm

Safety Information

• RTECS: GU5530000
• 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

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C14H14N2O

DETAILS

MP Biomedicals - 05216473

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 235601

Packaging
1, 5 g in glass bottle