1,2,3-trichloro(1,2,3-13C3)propane

• ChemBase ID: 135133
• Molecular Formular: C3H5Cl3
• Molecular Mass: 150.40876451
• Monoisotopic Mass: 148.95574771
• SMILES: [13CH2]([13CH]([13CH2]Cl)Cl)Cl
• Canonical SMILES: Cl[13CH2][13CH]([13CH2]Cl)Cl
• InChI: InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2/i1+1,2+1,3+1
• InChIKey: CFXQEHVMCRXUSD-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichloro(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 1,2,3-trichloro(1,2,3-^1^3C₃)propane
• Synonyms: 1,2,3-Trichloropropane-13C3; 1,2,3-三氯丙烷-13C3

Database IDs

• MDL Number: MFCD00084095
• PubChem SID: 162229408; 24881938
• PubChem CID: 16217550

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2247615
• LogD (pH = 7.4): 2.2247615
• Log P: 2.2247615
• Molar Refractivity: 29.6691 cm^3
• Polarizability: 11.912503 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14 °C(lit.)
• Boiling Point: 156 °C(lit.)
• Density: 1.415 g/mL at 25 °C
• Mass Shift: M+3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 150.38 by atom % calculation
• Linear Formula: Cl13CH213CHCl13CH2Cl

DETAILS

Sigma Aldrich - 606359

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.