2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile - CAS 42159-76-2
Catalog: |
BB044712 |
Product Name: |
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
CAS: |
42159-76-2 |
Synonyms: |
2-amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile; 2-Amino-6-t-butyl-3-cyano-4,5,6,7-tetrahydrothianaphthene; Benzothiophene-3-carbonitrile, 4,5,6,7-tetrahydro-2-amino-6-(1,1-dimethylethyl)- |
IUPAC Name: | 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
Description: | 2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS# 42159-76-2 ) is a useful research chemical. |
Molecular Weight: | 234.36 |
Molecular Formula: | C13H18N2S |
Canonical SMILES: | CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N |
InChI: | InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3 |
InChI Key: | QDIYAWBTKKYATE-UHFFFAOYSA-N |
Boiling Point: | 405.5 °C at 760 mmHg |
Density: | 1.13 g/cm3 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
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 |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 234.11906976 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 234.11906976 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.4 |
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Related Functional Groups
Amines and Anilines
Benzofuran/Benzothiophene
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