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

• ChemBase ID: 131308
• Molecular Formular: C10H14Br2O
• Molecular Mass: 310.02556
• Monoisotopic Mass: 307.94113907
• SMILES: C[C@@]12CC[C@@H](C1(C)CBr)[C@@H](C2=O)Br
• Canonical SMILES: BrCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2Br
• InChI: InChI=1S/C10H14Br2O/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h6-7H,3-5H2,1-2H3/t6-,7+,9+,10?/m1/s1
• InChIKey: DCDNKSJBRIJYEC-MZIHZIJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1R,3S,4S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (+)-3,9-Dibromocamphor; 3,9-Dibromo-(+)-camphor; 3,9-二溴-(+)-樟脑; (+)-3,9-二溴茨酮

Database IDs

• CAS Number: 10293-10-4
• MDL Number: MFCD00167983
• PubChem SID: 162225586; 24858336; 24893284
• PubChem CID: 13783905

CALCULATED PROPERTIES

• Acid pKa: 17.956316
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5592766
• LogD (pH = 7.4): 3.5592766
• Log P: 3.5592766
• Molar Refractivity: 59.7509 cm^3
• Polarizability: 23.44125 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159 °C(lit.)
• Optical Rotation: [α]19/D +100°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98%
• Empirical Formula (Hill Notation): C10H14Br2O

DETAILS

Sigma Aldrich - 306428

Packaging
5 g in glass bottle