sodium 2-phenylbenzen-1-olate tetrahydrate

• ChemBase ID: 152602
• Molecular Formular: C12H17NaO5
• Molecular Mass: 264.25015
• Monoisotopic Mass: 264.09736793
• SMILES: c1ccc(cc1)c1ccccc1[O-].O.O.O.O.[Na+]
• Canonical SMILES: [O-]c1ccccc1c1ccccc1.O.O.O.O.[Na+]
• InChI: InChI=1S/C12H10O.Na.4H2O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;;;;/h1-9,13H;;4*1H2/q;+1;;;;/p-1
• InChIKey: SEVSIOOUCUTMMP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-phenylbenzen-1-olate tetrahydrate
• IUPAC Traditional name: sodium tetrahydrate o-phenylphenate
• Synonyms: 2-Hydroxybiphenyl sodium salt tetrahydrate; 2-Phenylphenol sodium salt tetrahydrate; 2-羟基联苯 钠盐 四水合物; 2-苯基苯酚 钠盐 四水合物

Database IDs

• CAS Number: 6152-33-6
• EC Number: 205-055-6
• MDL Number: MFCD00149088
• Beilstein Number: 3574623
• PubChem SID: 162246747; 24878963
• PubChem CID: 517383

CALCULATED PROPERTIES

• Acid pKa: 9.694701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3168783
• LogD (pH = 7.4): 3.3147213
• Log P: 3.316906
• Molar Refractivity: 63.7254 cm^3
• Polarizability: 21.7432 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DV7750000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50
• Safety Statements: 22-26-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: technical
• Empirical Formula (Hill Notation): C12H9NaO · 4H2O

DETAILS

Sigma Aldrich - 54911

Packaging
250 g in poly bottle