7-hydroxy-3H-phenoxazin-3-one

• ChemBase ID: 104588
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: Oc1cc2c(cc1)nc1ccc(=O)cc1o2
• Canonical SMILES: Oc1ccc2c(c1)oc1c(n2)ccc(=O)c1
• InChI: InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
• InChIKey: HSSLDCABUXLXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3H-phenoxazin-3-one
• IUPAC Traditional name: resorufin
• Synonyms: 7-Hydroxy-3H-phenoxazine-3-one; RESORUFIN SODIUM SALT; 7-Hydroxy-3H-phenoxazin-3-one; Resorufin

Database IDs

• CAS Number: 635-78-9
• EC Number: 211-241-8
• MDL Number: MFCD00128991
• PubChem SID: 24866568; 162093107
• PubChem CID: 69462

CALCULATED PROPERTIES

• Acid pKa: 6.3501706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7170193
• LogD (pH = 7.4): 0.71729475
• Log P: 1.7741894
• Molar Refractivity: 61.9246 cm^3
• Polarizability: 21.508387 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 573 nm

Safety Information

• Storage Condition: 0°C
• RTECS: SP7698000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• 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, 95%
• Empirical Formula (Hill Notation): C12H7NO3

DETAILS

MP Biomedicals - 02156512

Sodium Salt

Sigma Aldrich - 424455

Packaging
1, 5 g in glass bottle