(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ol

• ChemBase ID: 145237
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1[C@@H]2CC([C@H]1C=C2)O
• Canonical SMILES: OC1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2/t5-,6+,7?/m1/s1
• InChIKey: MKOSBHNWXFSHSW-JEAXJGTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-bicyclo[2.2.1]hept-5-en-2-ol
• IUPAC Traditional name: (1R,4R)-bicyclo[2.2.1]hept-5-en-2-ol
• Synonyms: 5-Norbornen-2-ol, mixture of endo and exo; 5-降冰片烯-2-醇，内型和外型混合物

Database IDs

• CAS Number: 13080-90-5
• EC Number: 235-987-9
• MDL Number: MFCD00167566
• PubChem SID: 24897630; 162239446
• PubChem CID: 12473533

CALCULATED PROPERTIES

• Acid pKa: 18.448736
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6624691
• LogD (pH = 7.4): 0.66246915
• Log P: 0.66246915
• Molar Refractivity: 33.0091 cm^3
• Polarizability: 12.54191 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106 °C(lit.)
• Flash Point: 123.8 °F; 51 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-27-33-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, 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 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H10O

DETAILS

Sigma Aldrich - N32105

Packaging
5, 25 g in glass bottle