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

• ChemBase ID: 146267
• Molecular Formular: C10H17BrO5S
• Molecular Mass: 329.20798
• Monoisotopic Mass: 327.99800664
• SMILES: CC1([C@@H]2CC[C@]1(C(=O)[C@H]2Br)CS(=O)(=O)O)C.O
• Canonical SMILES: Br[C@H]1[C@H]2CC[C@@](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/t6-,7+,10-;/m1./s1
• InChIKey: RQZLIPHNDCFLPR-OFVIFIGMSA-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 hydrate
• IUPAC Traditional name: [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
• Synonyms: (1S)-(+)-3-Bromocamphor-10-sulfonic acid hydrate; (1S)-(+)-3-溴樟脑-10-磺酸 水合物

Database IDs

• CAS Number: 206860-46-0
• MDL Number: MFCD00167452
• PubChem SID: 24863282; 162240466
• PubChem CID: 71306285

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(lit.)
• Optical Rotation: [α]20/D +94°, 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15BrO4S · xH2O

DETAILS

Sigma Aldrich - 374121

Packaging
1 g in glass bottle
250 mg in glass bottle