2'-Aminoacetophenone - CAS 551-93-9
Catalog: |
BB028933 |
Product Name: |
2'-Aminoacetophenone |
CAS: |
551-93-9 |
Synonyms: |
1-(2-aminophenyl)ethanone |
IUPAC Name: | 1-(2-aminophenyl)ethanone |
Description: | 2'-Aminoacetophenone (CAS# 551-93-9) is detected in the breath of Pseudomonas aeruginosa colonized cystic fibrosis patients. It is also present in various food products causing different off-flavors. |
Molecular Weight: | 135.16 |
Molecular Formula: | C8H9NO |
Canonical SMILES: | CC(=O)C1=CC=CC=C1N |
InChI: | InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3 |
InChI Key: | GTDQGKWDWVUKTI-UHFFFAOYSA-N |
Boiling Point: | 70-71 °C (3 torr) |
Melting Point: | 20 °C |
Purity: | 99 % |
Density: | 1.112 g/cm3 |
Appearance: | Yellow to yellow-brown liquid |
Storage: | 0-6 °C |
MDL: | MFCD00007717 |
LogP: | 2.05260 |
Vapor Pressure: | 0.00989 [mmHg] |
GHS Hazard Statement: | H302 (30.91%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
30599194 | 20190315 | End-product inhibition of skatole-metabolising enzymes CYP1A, CYP2A19 and CYP2E1 in porcine and piscine hepatic microsomes | Toxicology letters |
25960261 | 20150521 | PqsE of Pseudomonas aeruginosa Acts as Pathway-Specific Thioesterase in the Biosynthesis of Alkylquinolone Signaling Molecules | Chemistry & biology |
23086840 | 20130101 | QSAR and metabolic assessment tools in the assessment of genotoxicity | Methods in molecular biology (Clifton, N.J.) |
22473071 | 20120516 | Iridium catalysed chemoselective alkylation of 2'-aminoacetophenone with primary benzyl type alcohols under microwave conditions | Chemical communications (Cambridge, England) |
22463595 | 20120418 | Comparison of key aroma compounds in five different types of Japanese soy sauces by aroma extract dilution analysis (AEDA) | Journal of agricultural and food chemistry |
Complexity: | 133 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 135.068413911 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 135.068413911 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 43.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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