sodium hydrogen (12C)carbonate

• ChemBase ID: 138439
• Molecular Formular: CHNaO3
• Molecular Mass: 83.99591
• Monoisotopic Mass: 83.98233817
• SMILES: [12C](=O)(O)[O-].[Na+]
• Canonical SMILES: [O-][12C](=O)O.[Na+]
• InChI: InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1/i1+0
• InChIKey: UIIMBOGNXHQVGW-XUGDXVOUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen (^1^2C)carbonate
• IUPAC Traditional name: sodium hydrogen (^1^2C)carbonate
• Synonyms: Sodium hydrogencarbonate-12C; Sodium bicarbonate-12C; 碳酸氢钠-12C; 重碳酸钠-12C

Database IDs

• CAS Number: 144-55-8
• EC Number: 205-633-8
• MDL Number: MFCD00198005
• PubChem SID: 162232695
• PubChem CID: 71310145

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 20.3353 cm^3
• Polarizability: 3.759794 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: depleted

Safety Information

• RTECS: VZ0950000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99.9 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 84.00 by atom % calculation
• Linear Formula: NaH12CO3

DETAILS

Sigma Aldrich - 487031

Packaging
5 g in glass bottle
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.