[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

• ChemBase ID: 156854
• Molecular Formular: C10H15BrO4S
• Molecular Mass: 311.1927
• Monoisotopic Mass: 309.98744196
• SMILES: CC1([C@@H]2CC[C@]1(C(=O)[C@H]2Br)CS(=O)(=O)O)C
• Canonical SMILES: Br[C@H]1[C@H]2CC[C@@](C1=O)(C2(C)C)CS(=O)(=O)O
• InChI: InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)/t6-,7+,10-/m1/s1
• InChIKey: XUJHKPSBHDQIOD-MATHAZKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
• IUPAC Traditional name: [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
• Synonyms: (+)-3-Bromocamphor-10-sulfonic acid hydrate; (+)-3-溴樟脑-10-磺酸 水合物

Database IDs

• CAS Number: 206860-46-0
• MDL Number: MFCD00167444
• Beilstein Number: 3208290
• PubChem SID: 162250991
• PubChem CID: 7017193

CALCULATED PROPERTIES

• Acid pKa: -1.1768514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64679503
• LogD (pH = 7.4): -0.64681643
• Log P: 1.7295821
• Molar Refractivity: 62.1104 cm^3
• Polarizability: 25.38173 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C
• Optical Rotation: [α]20/D +92±2°, c = 1% in H2O

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (dried material, T)
• Grade: purum
• Impurities: <9% water
• Empirical Formula (Hill Notation): C10H15BrO4S · xH2O

DETAILS

Sigma Aldrich - 16575

Other Notes
Reagent used for the resolution of bases1,2