sodium 4-aminobenzoate

• ChemBase ID: 103008
• Molecular Formular: C7H6NNaO2
• Molecular Mass: 159.11781
• Monoisotopic Mass: 159.02962272
• SMILES: [Na+].Nc1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)N.[Na+]
• InChI: InChI=1S/C7H7NO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10);/q;+1/p-1
• InChIKey: XETSAYZRDCRPJY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-aminobenzoate
• IUPAC Traditional name: potassium sunbrella; sodium p-aminobenzoate
• Synonyms: Sodium-p-Aminobenzoate; 4-Aminobenzoic acid monosodium salt; p-AMINOBENZOIC ACID SODIUM SALT; SODIUM-p-AMINOBENZOATE; PABA; 4-Aminobenzoic acid sodium salt; Sodium 4-aminobenzoate; 4-氨基苯甲酸 钠盐

Database IDs

• CAS Number: 555-06-6
• EC Number: 209-080-3
• MDL Number: MFCD00064395
• PubChem SID: 162090254; 24891157
• PubChem CID: 517441

CALCULATED PROPERTIES

• Acid pKa: 4.7698936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• Molar Refractivity: 48.8517 cm^3
• Polarizability: 13.720574 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300°C; >300 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: DG2975000
• 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: ≥99%; 95+%; 99%
• Linear Formula: H2NC6H4CO2Na

DETAILS

MP Biomedicals - 02150344

White crystalline powder
Sodium Salt
Purity: 99+%

MP Biomedicals - 05218297

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 852910

Packaging
50 g in glass bottle