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

• ChemBase ID: 149997
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1[C@H]2CC([C@@H]1C=C2)(CO)CO
• Canonical SMILES: OCC1(CO)C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C9H14O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h1-2,7-8,10-11H,3-6H2/t7-,8+/m0/s1
• InChIKey: DSHXMENPUICESR-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6707-12-6
• MDL Number: MFCD00167595
• PubChem SID: 24849209; 162244159
• PubChem CID: 40784820

CALCULATED PROPERTIES

• Acid pKa: 14.719852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.003242139
• LogD (pH = 7.4): -0.0032421595
• Log P: -0.0032421388
• Molar Refractivity: 43.9897 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: 111-113 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 152188

Packaging
1 g in glass bottle