sodium (3,4,5-2H3)benzoate

• ChemBase ID: 135043
• Molecular Formular: C7H5NaO2
• Molecular Mass: 144.10317
• Monoisotopic Mass: 144.01872368
• SMILES: c1cc(ccc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
• InChIKey: WXMKPNITSTVMEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3,4,5-^2H₃)benzoate
• IUPAC Traditional name: sodium (3,4,5-^2H₃)benzoate
• Synonyms: Benzoic acid-3,4,5-d3 sodium salt; Sodium benzoate-3,4,5-d3; 苯甲酸-3,4,5-d3 钠盐; 苯甲酸钠-3,4,5-d3

Database IDs

• CAS Number: 1173022-20-2
• MDL Number: MFCD04118299
• PubChem SID: 162229318
• PubChem CID: 71309046

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.581757 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 147.07 by atom % calculation
• Empirical Formula (Hill Notation): C7D3H2NaO2

DETAILS

Sigma Aldrich - 617199

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.