4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one

• ChemBase ID: 127826
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: O=C1C=C/C(=N\c2ccc(O)cc2)/C=C1
• Canonical SMILES: O=C1C=C/C(=N/c2ccc(cc2)O)/C=C1
• InChI: InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
• InChIKey: RSAZYXZUJROYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: indophenol
• Synonyms: Phenolindophenol; Indophenol; Indophenol

Database IDs

• CAS Number: 500-85-6
• EC Number: 207-913-5
• MDL Number: MFCD00001621
• Beilstein Number: 2095656
• PubChem SID: 162222144; 24880711
• PubChem CID: 10379
• Chemspider ID: 9951
• Wikipedia Title: Indophenol

CALCULATED PROPERTIES

• Acid pKa: 8.85222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8617923
• LogD (pH = 7.4): 2.8671188
• Log P: 2.882307
• Molar Refractivity: 61.7553 cm^3
• Polarizability: 21.545746 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: GU5778000
• 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

• Grade: for microscopy
• Compostion: Dye content, 30%
• Empirical Formula (Hill Notation): C12H9NO2