sodium 4-hydroxybenzoate

• ChemBase ID: 129537
• Molecular Formular: C7H5NaO3
• Molecular Mass: 160.10257
• Monoisotopic Mass: 160.0136383
• SMILES: O=C([O-])c1ccc(O)cc1.[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)O.[Na+]
• InChI: InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
• InChIKey: ZLVSYODPTJZFMK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxybenzoate
• IUPAC Traditional name: sodium hydroxybenzoic acid
• Synonyms: Sodium methyl p-hydroxybenzoate; Methylparaben sodium salt; E219; Sodium methylparaben; p-Hydroxybenzoic acid sodium salt; Sodium 4-hydroxybenzoate; 4-Hydroxybenzoic acid sodium salt; 4-Hydroxybenzoic acid sodium salt; Sodium 4-hydroxybenzoate; 4-羟基苯甲酸钠; 对羟基苯甲酸 钠盐; 4-羟基苯甲酸 钠盐; 4-羟基苯甲酸 钠盐; 4-羟基苯甲酸钠

Database IDs

• CAS Number: 114-63-6; 5026-62-0
• EC Number: 225-714-1; 204-051-1
• MDL Number: MFCD00016530
• Beilstein Number: 4163553
• PubChem SID: 24895593; 162223829
• PubChem CID: 16219477
• Wikipedia Title: Sodium_methylparaben

CALCULATED PROPERTIES

• Acid pKa: 4.379964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17713934
• LogD (pH = 7.4): -1.5782366
• Log P: 1.3272634
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 13.206706 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: DH2900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥97.0% (NT); ≥98.0% (TLC); 99%
• Grade: purum
• Linear Formula: 4-HOC6H4CO2Na; HOC6H4CO2Na

DETAILS

Sigma Aldrich - H3766

包装
25, 100 g in poly bottle