2,4,6-Cycloheptatriene-1-carbonitrile - CAS 13612-59-4
Catalog: |
BB008306 |
Product Name: |
2,4,6-Cycloheptatriene-1-carbonitrile |
CAS: |
13612-59-4 |
Synonyms: |
cyclohepta-2,4,6-triene-1-carbonitrile |
IUPAC Name: | cyclohepta-2,4,6-triene-1-carbonitrile |
Description: | 2,4,6-Cycloheptatriene-1-carbonitrile (CAS# 13612-59-4) is a useful research chemical. |
Molecular Weight: | 117.15 |
Molecular Formula: | C8H7N |
Canonical SMILES: | C1=CC=CC(C=C1)C#N |
InChI: | InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H |
InChI Key: | LADCKIXFXIKHQM-UHFFFAOYSA-N |
Boiling Point: | 51-53 ℃ (1.5 mmHg) |
Purity: | 98 % |
Density: | 1.017 g/cm3 |
LogP: | 1.80838 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020099735-A1 | Device for removing volatile organic compounds | 20181113 |
CN-113167695-A | Device for collecting volatile organic compounds | 20181113 |
EP-3881048-A1 | Device for removing volatile organic compounds | 20181113 |
KR-20210088596-A | Volatile organic compound collection device | 20181113 |
CN-110382475-A | NRF2 activator | 20161227 |
Complexity: | 196 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 117.057849228 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 117.057849228 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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