2,3-difluoro-4-(2-phenyldiazen-1-yl)phenol

• ChemBase ID: 296978
• Molecular Formular: C12H8F2N2O
• Molecular Mass: 234.2015264
• Monoisotopic Mass: 234.06046933
• SMILES: c1ccc(cc1)/N=N/c1ccc(c(c1F)F)O
• Canonical SMILES: Oc1ccc(c(c1F)F)/N=N/c1ccccc1
• InChI: InChI=1S/C12H8F2N2O/c13-11-9(6-7-10(17)12(11)14)16-15-8-4-2-1-3-5-8/h1-7,17H
• InChIKey: MELBVUPITCGHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(2-phenyldiazen-1-yl)phenol
• IUPAC Traditional name: 2,3-difluoro-4-(2-phenyldiazen-1-yl)phenol
• Synonyms: 2,3-Difluoro-4-(phenyldiazenyl)phenol; 2,3-Difluoro-4-hydroxyazobenzene; 2,3-二氟-4-羟基偶氮苯

Database IDs

• CAS Number: 847872-04-2
• MDL Number: MFCD08688583
• PubChem SID: 180682509
• PubChem CID: 24721533

CALCULATED PROPERTIES

• Acid pKa: 6.715015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.335511
• LogD (pH = 7.4): 3.6122832
• Log P: 4.360978
• Molar Refractivity: 62.7907 cm^3
• Polarizability: 21.573147 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%