(1S,2S,4R)-bicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 147158
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2O
• Canonical SMILES: O[C@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7+/m1/s1
• InChIKey: ZQTYQMYDIHMKQB-VQVTYTSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,2S,4R)-bicyclo[2.2.1]heptan-2-ol
• Synonyms: exo-Norborneol; 外型-降冰片

Database IDs

• CAS Number: 497-37-0
• EC Number: 207-845-6
• MDL Number: MFCD00136051
• PubChem SID: 24850820; 162241349
• PubChem CID: 11040657

CALCULATED PROPERTIES

• Acid pKa: 18.503485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0243908
• LogD (pH = 7.4): 1.0243908
• Log P: 1.0243908
• Molar Refractivity: 31.8925 cm^3
• Polarizability: 12.7828245 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)
• Boiling Point: 176-177 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H12O

DETAILS

Sigma Aldrich - 179590

Packaging
5, 25 g in glass bottle