2-phenylbenzene-1,4-diol

• ChemBase ID: 150001
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1ccc(cc1)c1cc(ccc1O)O
• Canonical SMILES: Oc1ccc(c(c1)c1ccccc1)O
• InChI: InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H
• InChIKey: XCZKKZXWDBOGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbenzene-1,4-diol
• IUPAC Traditional name: phenylhydroquinone
• Synonyms: 2,5-Dihydroxybiphenyl; 2,5-Biphenyldiol; 2-Phenylhydroquinone; [1,1'-Biphenyl]-2,5-diol; 2,5-二羟基联苯; 2-苯基对苯二酚; 2-苯基氢醌

Database IDs

• CAS Number: 1079-21-6
• EC Number: 214-091-1
• MDL Number: MFCD00002342
• Beilstein Number: 1949429
• PubChem SID: 24853656; 162244163
• PubChem CID: 14116

CALCULATED PROPERTIES

• Acid pKa: 9.467587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.013294
• LogD (pH = 7.4): 3.0096595
• Log P: 3.0133405
• Molar Refractivity: 55.156 cm^3
• Polarizability: 22.53902 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)

Safety Information

• RTECS: DV4550000
• 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

• Purity: 95+%; 97%
• Linear Formula: C6H5C6H3(OH)2

DETAILS

Sigma Aldrich - 227811

Packaging
25 g in poly bottle