(1S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 85113
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: [C@H]12C[C@H](C(C1)(C(=O)O)Cl)C=C2
• Canonical SMILES: OC(=O)C1(Cl)C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C8H9ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,10,11)
• InChIKey: BVPVSEUOWYGHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: (1S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 2-Chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid 97%

Database IDs

• CAS Number: 89683-47-6
• MDL Number: MFCD00154378
• PubChem SID: 162072229
• PubChem CID: 71299503

CALCULATED PROPERTIES

• Acid pKa: 3.8509462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07018384
• LogD (pH = 7.4): -1.5150515
• Log P: 1.7231915
• Molar Refractivity: 42.1845 cm^3
• Polarizability: 16.179165 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant