2,3,3-Trimethyl-2-norbornyl Isothiocyanic Acid Ester - CAS 86239-97-6
Catalog: |
BB057123 |
Product Name: |
2,3,3-Trimethyl-2-norbornyl Isothiocyanic Acid Ester |
CAS: |
86239-97-6 |
Synonyms: |
2,3,3-Trimethylbicyclo[2.2.1]hept-2-yl Isothiocyanate; 2-Isothiocyanato-2,3,3-trimethyl-bicyclo[2.2.1]heptane |
IUPAC Name: | 2-isothiocyanato-2,3,3-trimethylbicyclo[2.2.1]heptane |
Description: | Intermediate in the preparation of Mecamylamine (M202600). |
Molecular Weight: | 195.32 |
Molecular Formula: | C11H17NS |
Canonical SMILES: | CC1(C2CCC(C2)C1(C)N=C=S)C |
InChI: | InChI=1S/C11H17NS/c1-10(2)8-4-5-9(6-8)11(10,3)12-7-13/h8-9H,4-6H2,1-3H3 |
InChI Key: | JPUCWJZXLGZCHP-UHFFFAOYSA-N |
Melting Point: | 83-85°C |
Solubility: | Acetone (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly) |
Appearance: | White to Pale Yellow Solid |
Storage: | -20°C Freezer |
GHS Hazard Statement: | H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-9915492-A1 | Method for preparing bicycloheptan-amine compounds | 19970923 |
Complexity: | 278 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.10817072 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.10817072 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.4Ų |
Undefined Atom Stereocenter Count: | 3 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.3 |
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