ammonium {3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl}methanesulfonate

• ChemBase ID: 108928
• Molecular Formular: C10H18BrNO4S
• Molecular Mass: 328.22322
• Monoisotopic Mass: 327.01399106
• SMILES: [NH4+].CC1(CS(=O)(=O)[O-])C2CCC1(C)C(=O)C2Br
• Canonical SMILES: BrC1C(=O)C2(C(C1CC2)(C)CS(=O)(=O)[O-])C.[NH4+]
• InChI: InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3
• InChIKey: GFBVBBRNPGPROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium {3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl}methanesulfonate
• IUPAC Traditional name: ammonium {3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl}methanesulfonate
• Synonyms: D-α-BROMOCAMPHOR-PI-SULFONIC, NH(4) SALT; D-3-Bromocamphor-8-sulfonic acid ammonium salt; D-3-溴樟脑-10-磺酸胺盐

Database IDs

• CAS Number: 14575-84-9
• EC Number: 238-616-9
• MDL Number: MFCD00167438
• PubChem SID: 162095016
• PubChem CID: 2723608

CALCULATED PROPERTIES

• Acid pKa: -1.1749245
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.646795
• LogD (pH = 7.4): -0.64681643
• Log P: 1.7295821
• Molar Refractivity: 60.9887 cm^3
• Polarizability: 25.263432 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 284°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05209260

MP Biomedicals Rare Chemical collection