1-Bromo-3-phenylpropane - CAS 637-59-2

Name: 1-Bromo-3-phenylpropane
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3-bromopropylbenzene
Description:	1-Bromo-3-phenylpropane (CAS# 637-59-2) is used in the synthesis of MraY natural inhibitors as antibacterial agents. Also used in the preparation of quinolinone derivatives as potent and selective MAO-B inhibitors.
Molecular Weight:	199.09
Molecular Formula:	C9H11Br
Canonical SMILES:	C1=CC=C(C=C1)CCCBr
InChI:	InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChI Key:	XMZQWZJMTBCUFT-UHFFFAOYSA-N
Boiling Point:	219-220 °C
Purity:	95 %
Density:	1.31 g/cm³
Appearance:	Colorless to light yellow liqui
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00000257
LogP:	3.01410
Vapor Pressure:	0.06 [mmHg]

GHS Hazard Statement:	H302 (52.7%): 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
22463689	20120411	Replacing conventional carbon nucleophiles with electrophiles: nickel-catalyzed reductive alkylation of aryl bromides and chlorides	Journal of the American Chemical Society
21990014	20111104	Structure-activity relationship for the first-in-class clinical steroid sulfatase inhibitor Irosustat (STX64, BN83495)	ChemMedChem
19557801	20090801	Improved tricyclic inhibitors of trypanothione reductase by screening and chemical synthesis	ChemMedChem
16355999	20051223	Synthesis of symmetrical organic carbonates via significantly enhanced alkylation of metal carbonates with alkyl halides/sulfonates in ionic liquid	The Journal of organic chemistry
16209599	20051014	Room-temperature Negishi cross-coupling of unactivated alkyl bromides with alkyl organozinc reagents utilizing a Pd/N-heterocyclic carbene catalyst	The Journal of organic chemistry

Complexity:	74.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.00441
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.00441
Rotatable Bond Count:	3
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7