[(1R,2R,3S,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol

• ChemBase ID: 144966
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1[C@@H]2C=C[C@H]1[C@@H]([C@@H]2CO)CO
• Canonical SMILES: OC[C@@H]1[C@H]2C=C[C@@H]([C@@H]1CO)C2
• InChI: InChI=1S/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,3-5H2/t6-,7+,8+,9-
• InChIKey: IGHHPVIMEQGKNE-OJOKCITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,3S,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• IUPAC Traditional name: [(1R,2R,3S,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• Synonyms: 5-Norbornene-2-exo,3-exo-dimethanol

Database IDs

• CAS Number: 699-95-6
• MDL Number: MFCD00799568
• PubChem SID: 162239178; 24869641
• PubChem CID: 11862151

CALCULATED PROPERTIES

• Acid pKa: 15.137894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.17217763
• LogD (pH = 7.4): -0.17217763
• Log P: -0.17217763
• Molar Refractivity: 44.2172 cm^3
• Polarizability: 16.848385 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.027 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H14O2

DETAILS

Sigma Aldrich - 460052

Packaging
5 g in glass bottle