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

• ChemBase ID: 157979
• Molecular Formular: C10H13ClO3
• Molecular Mass: 216.66142
• Monoisotopic Mass: 216.05532196
• SMILES: C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)Cl
• Canonical SMILES: ClC(=O)[C@]12CC[C@@](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/t9-,10+/m1/s1
• InChIKey: PAXWODJTHKJQDZ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
• IUPAC Traditional name: (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
• Synonyms: (1R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride; (1R)-(+)-Camphanic chloride; (1R)-3-氧代-4,7,7-三甲基-2-氧杂双环[2.2.1]庚烷-1-甲酰氯; (1R)-(+)-莰烷酰氯

Database IDs

• CAS Number: 104530-16-7
• MDL Number: MFCD00005534
• Beilstein Number: 4842302
• PubChem SID: 24852748; 162252115
• PubChem CID: 7020400

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: 67-70 °C
• Optical Rotation: [α]20/D +18±1°, c = 2% in carbon tetrachloride

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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%; ≥97.0% (AT)
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (GC)
• Empirical Formula (Hill Notation): C10H13ClO3