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

• ChemBase ID: 147454
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1C[C@H]2C[C@@H]1CC2CO
• Canonical SMILES: OCC1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C8H14O/c9-5-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2/t6-,7+,8?/m1/s1
• InChIKey: LWHKUVOYICRGGR-KVARREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-bicyclo[2.2.1]heptan-2-ylmethanol
• IUPAC Traditional name: (1S,4R)-bicyclo[2.2.1]heptan-2-ylmethanol
• Synonyms: 2-Norbornanemethanol, mixture of endo and exo; 2-降莰烷甲醇，内型和外型混合物

Database IDs

• CAS Number: 5240-72-2
• EC Number: 226-041-6
• MDL Number: MFCD00074722
• PubChem SID: 162241642; 24846913
• PubChem CID: 12149426

CALCULATED PROPERTIES

• Acid pKa: 17.833263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2614498
• LogD (pH = 7.4): 1.2614498
• Log P: 1.2614498
• Molar Refractivity: 36.7003 cm^3
• Polarizability: 14.624914 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/14 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.942 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• RTECS: RB7350000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H14O

DETAILS

Sigma Aldrich - 109398

Packaging
25, 100 mL in glass bottle