{3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid hydrate

• ChemBase ID: 295418
• Molecular Formular: C10H17BrO5S
• Molecular Mass: 329.20798
• Monoisotopic Mass: 327.99800664
• SMILES: CC1(C2CCC1(C(=O)C2Br)CS(=O)(=O)O)C.O
• Canonical SMILES: BrC1C2CCC(C1=O)(C2(C)C)CS(=O)(=O)O.O
• InChI: InChI=1S/C10H15BrO4S.H2O/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);1H2
• InChIKey: RQZLIPHNDCFLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid hydrate
• IUPAC Traditional name: {3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid hydrate
• Synonyms: D-3-Bromocamphor-10-sulfonic acid monohydrate; D-3-溴樟脑-10-磺酸.一水合物

Database IDs

• CAS Number: 209736-59-4
• MDL Number: MFCD00209633
• PubChem SID: 180680949
• PubChem CID: 2734206

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: 117-121°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 99%