4-bromoanilinium chloride - CAS 14901-07-6

Catalog:	BB010363
Product Name:	4-bromoanilinium chloride
CAS:	14901-07-6
Synonyms:	trans-beta-Ionone; 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one; (E)-beta-Ionone; (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Technical Data

Related CAS:	79-77-6
IUPAC Name:	(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Description:	β-Ionone is essential oil extracted from the leaves and flowers of Succisa Pratensis that shows antioxidant and antimicrobial activities against bacteria. β-Ionone is effective in the induction of apoptosis in gastric adenocarcinoma SGC7901 cells. Anti-cancer activity.
Molecular Weight:	208.48348
Molecular Formula:	C6H7BrClN
Canonical SMILES:	CC1=C(C(CCC1)(C)C)C=CC(=O)C
InChI:	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChI Key:	PSQYTAPXSHCGMF-BQYQJAHWSA-N
Boiling Point:	126-128 °C at 12 mmHg
Melting Point:	-49°C
Flash Point:	greater than 235 °F
Density:	0.944 g/cm³
Solubility:	Water : 10, 000 g/L at 27 °C (81 °F);
Appearance:	Light yellow to yellow clear liquid
Storage:	2-8°C
Decomposition:	When heated to decomposition it emits acrid smoke and fumes
LogP:	3.65820
Refractive Index:	1.519-1.5215
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.054 mm Hg at 25 °C

GHS Hazard Statement:	H400 (18.06%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
31506784	20191001	Beta-ionone-inhibited proliferation of breast cancer cells by inhibited COX-2 activity	Archives of toxicology
31150631	20190801	β-ionone inhibits nonalcoholic fatty liver disease and its association with hepatocarcinogenesis in male Wistar rats	Chemico-biological interactions
30662405	20180101	The Potential of Isoprenoids in Adjuvant Cancer Therapy to Reduce Adverse Effects of Statins	Frontiers in pharmacology
27226631	20160819	Functional Characterization of the Odorant Receptor 51E2 in Human Melanocytes	The Journal of biological chemistry
25097262	20140819	Novel carotenoid cleavage dioxygenase catalyzes the first dedicated step in saffron crocin biosynthesis	Proceedings of the National Academy of Sciences of the United States of America

Complexity:	292
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	192.151415257
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.151415257
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9