(3S,6R)-6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene

• ChemBase ID: 127645
• Molecular Formular: C10H15Br2Cl3
• Molecular Mass: 401.3931
• Monoisotopic Mass: 397.86060752
• SMILES: Cl[C@](C(=C)Cl)(CC[C@@H](Br)C(Cl)(C)C)CBr
• Canonical SMILES: BrC[C@@](C(=C)Cl)(CC[C@H](C(Cl)(C)C)Br)Cl
• InChI: InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1
• InChIKey: OVLCIYBVQSJPKK-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R)-6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene
• IUPAC Traditional name: halomon
• Synonyms: (-)-Halomon; Halomon

Database IDs

• CAS Number: 142439-86-9
• PubChem SID: 162221963
• PubChem CID: 132430
• CHEMBL: 136685
• Chemspider ID: 116941
• Wikipedia Title: Halomon

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4862647
• LogD (pH = 7.4): 5.4862647
• Log P: 5.4862647
• Molar Refractivity: 76.9851 cm^3
• Polarizability: 30.214914 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-57 °C
• Density: 1.824 g/cm^3