3-Bromoanisole - CAS 2398-37-0

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

Technical Data

IUPAC Name:	1-bromo-3-methoxybenzene
Description:	3-Bromoanisole (CAS# 2398-37-0) is a compound useful in organic synthesis and other chemical processes. It is an intermediate used for pharmaceuticals, perfumes and agrochemicals.
Molecular Weight:	187.03
Molecular Formula:	C7H7BrO
Canonical SMILES:	COC1=CC(=CC=C1)Br
InChI:	InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChI Key:	PLDWAJLZAAHOGG-UHFFFAOYSA-N
Boiling Point:	210-211 °C
Melting Point:	2 °C
Flash Point:	93°C
Purity:	98 %
Density:	1.442 g/cm³
Appearance:	Colorless clear liquid
Storage:	Store in a cool, dry place. Keep container closed when not in use.
MDL:	MFCD00000081
LogP:	2.45770
Refractive Index:	1.563-1.565
Stability:	Stable. Combustible. Incompatible with strong oxidising agents, strong acids reducing agents.
Vapor Pressure:	0.278mmHg at 25°C

GHS Hazard Statement:	H315 (23.26%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

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CN-112279810-A	6-oxo-5, 6-dihydrophenanthridine-4-formamide compound, preparation method, pharmaceutical composition and application	20201225
CN-112279810-B	6-oxo-5, 6-dihydrophenanthridine-4-formamide compound, preparation method, pharmaceutical composition and application	20201225
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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
22412647	20120301	(R)-N-(3-Meth-oxy-phen-yl)-tert-butane-sulfinamide	Acta crystallographica. Section E, Structure reports online
21216183	20110201	Spectroscopic investigation, computed IR intensity, Raman activity and vibrational frequency analysis on 3-bromoanisole using HF and DFT (LSDA/MPW1PW91) calculations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
16851819	20050421	NMR spectrometric studies of complexation of [60]fullerene with series of anisoles	The journal of physical chemistry. B
15228284	20040708	Synthesis and optical resolution of 9,9'-spirobifluorene-1,1'-diol	Organic letters

Complexity:	85
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.96803
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.96803
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3