3-bromo-1,1,1-trichloropropane

• ChemBase ID: 147070
• Molecular Formular: C3H4BrCl3
• Molecular Mass: 226.32686
• Monoisotopic Mass: 223.85619517
• SMILES: C(CBr)C(Cl)(Cl)Cl
• Canonical SMILES: BrCCC(Cl)(Cl)Cl
• InChI: InChI=1S/C3H4BrCl3/c4-2-1-3(5,6)7/h1-2H2
• InChIKey: PUNXOOKBNWKKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trichloropropane
• IUPAC Traditional name: 3-bromo-1,1,1-trichloropropane
• Synonyms: 3-Bromo-1,1,1-trichloropropane; 3-溴-1,1,1-三氯丙烷

Database IDs

• CAS Number: 13749-37-6
• MDL Number: MFCD00239389
• PubChem SID: 162241262; 24868729
• PubChem CID: 573283

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6131816
• LogD (pH = 7.4): 2.6131816
• Log P: 2.6131816
• Molar Refractivity: 38.7021 cm^3
• Polarizability: 15.005039 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114 °C(lit.)
• Flash Point: 166 °F; 74 °C
• Density: 1.762 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: BrCH2CH2CCl3

DETAILS

Sigma Aldrich - 452831

Packaging
5 g in glass bottle