4-Chlorophenethyl bromide - CAS 6529-53-9

Name: 4-Chlorophenethyl bromide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-(2-bromoethyl)-4-chlorobenzene
Description:	4-Chlorophenethyl bromide (CAS# 6529-53-9) is used as a reagent in the synthesis of terfenadine-based analogs as potential antibacterials. 4-Chlorophenethyl Bromide is also used in the preparation of tertiary amine and indole derivatives as potent retinoid-related orphan receptor gamma-t (RORγt) inverse agonists.
Molecular Weight:	219.51
Molecular Formula:	C8H8BrCl
Canonical SMILES:	C1=CC(=CC=C1CCBr)Cl
InChI:	InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
InChI Key:	YAFMYKFAUNCQPU-UHFFFAOYSA-N
Boiling Point:	76-78 °C (0.3 mmHg)
Purity:	98 %
Density:	1.508 g/cm³
MDL:	MFCD00634271
LogP:	3.27740

GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-112358406-A	Preparation method of lorcaserin intermediate	20201028
CN-110343197-A	A kind of preparation method and its antibacterial application of polymeric quaternary ammonium salt photochemical catalyst	20190624
CN-110343197-B	Preparation method and antibacterial application of polymer type quaternary ammonium salt photocatalyst	20190624
JP-2020180055-A	Azole derivatives, as well as agricultural and horticultural chemicals and industrial material protectants	20190423
WO-2020058558-A1	Cdc7-inhibiting purine derivatives and their use for the treatment of neurological conditions	20180921

Complexity:	87.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.94979
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.94979
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7