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

• ChemBase ID: 145225
• 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-SPJNRGJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S,3R,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol; [(1S,2R,3S,4R)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• IUPAC Traditional name: [(1R,2S,3R,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol; [(1S,2R,3S,4R)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• Synonyms: NDM; 5-Norbornene-2-endo,3-endo-dimethanol; Bicyclo[2.2.1]hept-5-ene-2-endo,3-endo-dimethanol; 5-降冰片烯-2-内,3-内-二甲醇; 5-降冰片烯-2-endo,3-endo-二甲醇

Database IDs

• CAS Number: 699-97-8
• MDL Number: MFCD00674044
• PubChem SID: 24869639; 162239435
• PubChem CID: 10773190

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

• Melting Point: 82-86 °C(lit.); 82-86°C
• Boiling Point: 170-175 °C/25 mmHg(lit.); 170-175°C/25mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H14O2

DETAILS

Sigma Aldrich - 460044

Packaging
1, 5 g in glass bottle