(2H3)amine; (2H3)ethan(2H)oic acid

• ChemBase ID: 147924
• Molecular Formular: C2H7NO2
• Molecular Mass: 77.08248
• Monoisotopic Mass: 77.04767847
• SMILES: CC(=O)O.N
• Canonical SMILES: CC(=O)O.N
• InChI: InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
• InChIKey: USFZMSVCRYTOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)amine; (^2H₃)ethan(^2H)oic acid
• IUPAC Traditional name: (^2H₃)amine; (^2H₃)ethan(^2H)oic acid
• Synonyms: Ammonium acetate-d7; 乙酸铵-d7

Database IDs

• CAS Number: 194787-05-8
• MDL Number: MFCD00190378
• PubChem SID: 162242105; 24867600
• PubChem CID: 51341917

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.255282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C (dec.)(lit.)
• Mass Shift: M+7

Safety Information

• 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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 83.99 by atom % calculation
• Linear Formula: CD3CO2ND4

DETAILS

Sigma Aldrich - 440485

Packaging
1, 5 g in glass bottle