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

• ChemBase ID: 130959
• Molecular Formular: C10H16O4S
• Molecular Mass: 232.29664
• Monoisotopic Mass: 232.07692999
• SMILES: CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
• Canonical SMILES: O=C1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C
• InChI: InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1
• InChIKey: MIOPJNTWMNEORI-XVKPBYJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
• IUPAC Traditional name: (S)-camphorsulfonic acid
• Synonyms: (-)-Camphor-10-sulfonic acid; (1R)-(-)-Camphor-10-sulfonic acid; (1R)-Camphor-10-sulfonic acid; (1R)-(-)-10-Camphorsulfonic acid; (-)-Camphor-10-sulfonic acid; (-)-CSA; (1R)-(-)-Camphor-10-sulfonic acid; (-)-樟脑-10-磺酸; (1R)-樟脑-10-磺酸; (1R)-(-)-10-樟脑磺酸; (1R)-(-)-樟脑-10-磺酸; (-)-樟脑-10-磺酸; (1R)-(-)-樟脑-10-磺酸

Database IDs

• CAS Number: 35963-20-3
• EC Number: 252-817-9
• MDL Number: MFCD00064158; MFCD00150753
• Beilstein Number: 2809676
• PubChem SID: 24857020; 162225237
• PubChem CID: 5771688

CALCULATED PROPERTIES

• Acid pKa: -0.8099843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3937413
• LogD (pH = 7.4): -1.393791
• Log P: 0.9826071
• Molar Refractivity: 54.6607 cm^3
• Polarizability: 22.475769 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 °C (dec.)(lit.); ca 200°C
• Optical Rotation: [α]20/D -21.5±1°, c = 10% in H2O; [α]20/D -21°, c = 2 in H2O; -21 (c=10 in water)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥98.0% (T); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C10H16O4S

DETAILS

Sigma Aldrich - 282146

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 21365

Caution
may contain some dark particles