4-(acetyloxy)-2,3-dicyanophenyl acetate

• ChemBase ID: 130869
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: CC(=O)Oc1ccc(c(c1C#N)C#N)OC(=O)C
• Canonical SMILES: N#Cc1c(ccc(c1C#N)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H8N2O4/c1-7(15)17-11-3-4-12(18-8(2)16)10(6-14)9(11)5-13/h3-4H,1-2H3
• InChIKey: VXDCGBVAZDYTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2,3-dicyanophenyl acetate
• IUPAC Traditional name: 4-(acetyloxy)-2,3-dicyanophenyl acetate
• Synonyms: 1,4-Diacetoxy-2,3-dicyanobenzene; 2,3-Dicyano-1,4-hydroquinone diacetate; ADB; 3,6-Diacetoxyphthalonitrile

Database IDs

• CAS Number: 83619-73-2
• MDL Number: MFCD00036857
• Beilstein Number: 2874970
• PubChem SID: 24893285; 162225147
• PubChem CID: 134319

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89996016
• LogD (pH = 7.4): 0.89996016
• Log P: 0.89996016
• Molar Refractivity: 59.766 cm^3
• Polarizability: 22.943817 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-167 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - D0679

Application
for intracellular pH measurements using FCM
Substrates
Esterase substrate