(1S,2S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane

• ChemBase ID: 148870
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2N=C=S
• Canonical SMILES: S=C=N[C@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6-,7+,8+/m1/s1
• InChIKey: RBGDFYZLQKZUCO-CSMHCCOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,2S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane
• Synonyms: exo-2-Norbornylisothiocyanate; 外型-2-降冰片基异硫氰酸酯

Database IDs

• CAS Number: 14370-23-1
• MDL Number: MFCD00167745
• PubChem SID: 162243042; 24877780
• PubChem CID: 11869712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.612618
• LogD (pH = 7.4): 2.612618
• Log P: 2.612618
• Molar Refractivity: 44.9603 cm^3
• Polarizability: 17.89543 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30 °C(lit.)
• Boiling Point: 81-83 °C/2 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Refractive Index: n20/D 1.553(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 1759 8/PG 2

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H11NS

DETAILS

Sigma Aldrich - 530859

Packaging
25, 100 g in glass bottle