(1R,4R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 138142
• Molecular Formular: C10H13Br3O
• Molecular Mass: 388.92162
• Monoisotopic Mass: 385.85165104
• SMILES: CC1([C@H]2CC[C@@]1(C(=O)C2Br)CBr)CBr
• Canonical SMILES: BrC[C@@]12CC[C@H](C2(C)CBr)C(C1=O)Br
• InChI: InChI=1S/C10H13Br3O/c1-9(4-11)6-2-3-10(9,5-12)8(14)7(6)13/h6-7H,2-5H2,1H3/t6-,7?,9?,10-/m0/s1
• InChIKey: FYVXSJHUBPYLLD-MMTSFVOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1R,4R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
• Synonyms: 3,9,10-Tribromo-(-)-camphor; 3,9,10-三溴-(-)-樟脑

Database IDs

• CAS Number: 115887-80-4
• MDL Number: MFCD00064533
• PubChem SID: 24859030; 162232400
• PubChem CID: 71310111

CALCULATED PROPERTIES

• Acid pKa: 17.780428
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8185925
• LogD (pH = 7.4): 3.8185925
• Log P: 3.8185925
• Molar Refractivity: 67.5601 cm^3
• Polarizability: 26.510042 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.)
• Optical Rotation: [α]20/D -62°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 93%
• Empirical Formula (Hill Notation): C10H13Br3O