3-(Boc-amino)benzonitrile - CAS 145878-50-8
Catalog: |
BB010015 |
Product Name: |
3-(Boc-amino)benzonitrile |
CAS: |
145878-50-8 |
Synonyms: |
tert-butyl N-(3-cyanophenyl)carbamate |
IUPAC Name: | tert-butyl N-(3-cyanophenyl)carbamate |
Description: | 3-(Boc-amino)benzonitrile (CAS# 145878-50-8) is a useful research chemical. |
Molecular Weight: | 218.25 |
Molecular Formula: | C12H14N2O2 |
Canonical SMILES: | CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#N |
InChI: | InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,14,15) |
InChI Key: | UEEFNFUJFIMRPZ-UHFFFAOYSA-N |
MDL: | MFCD07787223 |
LogP: | 2.91888 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P313, P362+P364, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2019247513-A1 | Cleavable tetrazine used in bio-orthogonal drug activation | 20160627 |
EP-2864380-A1 | Clay-compatible additive for construction chemicals | 20120626 |
EP-2864380-B1 | Clay-compatible additive for construction chemicals | 20120626 |
US-2015183688-A1 | Clay-compatible additive for construction chemicals | 20120626 |
US-9365452-B2 | Clay-compatible additive for construction chemicals | 20120626 |
Complexity: | 298 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.105527694 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.105527694 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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