(1S,4R)-3-chlorobicyclo[2.2.1]heptan-2-one

• ChemBase ID: 145521
• Molecular Formular: C7H9ClO
• Molecular Mass: 144.59876
• Monoisotopic Mass: 144.03419259
• SMILES: C1C[C@H]2C[C@@H]1C(C2=O)Cl
• Canonical SMILES: ClC1[C@@H]2CC[C@H](C1=O)C2
• InChI: InChI=1S/C7H9ClO/c8-6-4-1-2-5(3-4)7(6)9/h4-6H,1-3H2/t4-,5+,6?/m1/s1
• InChIKey: PQRKEKMZLKKQOP-XSYQQOMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-3-chlorobicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1S,4R)-3-chlorobicyclo[2.2.1]heptan-2-one
• Synonyms: 3-Chloro-2-norbornanone; 3-氯-2-降冰片酮

Database IDs

• CAS Number: 30860-22-1
• EC Number: 250-361-5
• MDL Number: MFCD00167574
• PubChem SID: 24892846; 162239726
• PubChem CID: 71311166

CALCULATED PROPERTIES

• Acid pKa: 17.918936
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9713848
• LogD (pH = 7.4): 1.9713848
• Log P: 1.9713848
• Molar Refractivity: 35.4335 cm^3
• Polarizability: 14.098063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/10 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.202 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H9ClO

DETAILS

Sigma Aldrich - C62433

Packaging
5, 25 g in glass bottle