4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride

• ChemBase ID: 302379
• Molecular Formular: C10H13ClO3
• Molecular Mass: 216.66142
• Monoisotopic Mass: 216.05532196
• SMILES: CC1(C2(CCC1(OC2=O)C(=O)Cl)C)C
• Canonical SMILES: ClC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3
• InChIKey: PAXWODJTHKJQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
• Synonyms: (-)-Camphanic acid chloride; (1S)-(-)-Camphanic chloride; (1S)-(-)-莰烷氯

Database IDs

• CAS Number: 39637-74-6
• EC Number: 254-552-4
• MDL Number: MFCD00135626
• Beilstein Number: 3590860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2617886
• LogD (pH = 7.4): 2.2617886
• Log P: 2.2617886
• Molar Refractivity: 50.7758 cm^3
• Polarizability: 20.4906 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68°C
• Optical Rotation: -18 (c=2 in carbon tetrachloride)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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: 95%

REFERENCES

• Resolving agent for alcohols as the diastereomeric esters by crystallization or chromatography: Helv. Chim. Acta, 51, 1587 (1968); 61, 2773 (1978).
• Chiral derivatization reagent for determination of enantiomeric excess of alcohols and amines.