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

• ChemBase ID: 156644
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1C[C@H]2C[C@@H]1CC2O
• Canonical SMILES: OC1C[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-JEAXJGTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,4R)-bicyclo[2.2.1]heptan-2-ol
• Synonyms: Bicyclo[2.2.1]heptan-2-ol; α-Norborneol; 二环[2.2.1]庚-2-醇; α-降冰片

Database IDs

• CAS Number: 1632-68-4
• EC Number: 216-637-4
• MDL Number: MFCD00167747
• Beilstein Number: 3193802
• PubChem SID: 162250781; 24886489
• PubChem CID: 10898676

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

Safety Information

• RTECS: RB7520000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: technical
• Empirical Formula (Hill Notation): C7H12O

DETAILS

Sigma Aldrich - 74509

Packaging
50 g in glass bottle