(2S)-2-(2H3)methylbutanoyl chloride

• ChemBase ID: 173469
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: [C@@H](CC)(C)C(=O)Cl
• Canonical SMILES: C[C@H](C(=O)Cl)CC
• InChI: InChI=1S/C5H9ClO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m0/s1
• InChIKey: XRPVXVRWIDOORM-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(^2H₃)methylbutanoyl chloride
• IUPAC Traditional name: (2S)-2-(^2H₃)methylbutanoyl chloride
• Synonyms: (R)-2-Methylbutyric Acid Chloride-d3

Database IDs

• PubChem SID: 164229379
• PubChem CID: 46782198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9980748
• LogD (pH = 7.4): 1.9980748
• Log P: 1.9980748
• Molar Refractivity: 30.3046 cm^3
• Polarizability: 11.898911 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear Oil.