1,1,2-trichloro-3-nitropropan-1-ol

• ChemBase ID: 112222
• Molecular Formular: C3H4Cl3NO3
• Molecular Mass: 208.42776
• Monoisotopic Mass: 206.92567603
• SMILES: OC(Cl)(Cl)C(Cl)C[N+](=O)[O-]
• Canonical SMILES: ClC(C(Cl)(Cl)O)C[N+](=O)[O-]
• InChI: InChI=1S/C3H4Cl3NO3/c4-2(1-7(9)10)3(5,6)8/h2,8H,1H2
• InChIKey: ACIKNQZQHDYTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-3-nitropropan-1-ol
• IUPAC Traditional name: 1,1,2-trichloro-3-nitropropan-1-ol
• Synonyms: TRICHLORONITROPROPANOL

Database IDs

• PubChem SID: 162106632
• PubChem CID: 44135731

CALCULATED PROPERTIES

• Acid pKa: 3.626046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52879506
• LogD (pH = 7.4): -1.5700347
• Log P: 1.3152014
• Molar Refractivity: 38.1281 cm^3
• Polarizability: 14.865487 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222973

MP Biomedicals Rare Chemical collection