Methyl 3-bromobenzoate - CAS 618-89-3

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

Technical Data

IUPAC Name:	methyl 3-bromobenzoate
Description:	Methyl 3-bromobenzoate (CAS# 618-89-3) is an halogenated benzoate derivative used as a reagent in organic synthesis. 3-Bromobenzoic Acid Methyl Ester is used in the synthesis of a novel series of tetrahydrodibenzazocine as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.
Molecular Weight:	215.04
Molecular Formula:	C8H7BrO2
Canonical SMILES:	COC(=O)C1=CC(=CC=C1)Br
InChI:	InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChI Key:	KMFJVYMFCAIRAN-UHFFFAOYSA-N
Boiling Point:	127-128 °C (15 mmHg)
Purity:	96 %
Density:	1.498 g/cm³
Appearance:	White to light yellow low melting crystalline
MDL:	MFCD00017777
LogP:	2.23570
Vapor Pressure:	0.02 [mmHg]

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112939829-A	Synthetic method of aryl trifluoromethyl thioether	20210304
JP-2021130079-A	Liquid fixed quantity discharge device	20200218
WO-2021155316-A1	Compounds and uses thereof	20200129
WO-2021151014-A1	Pgdh inhibitors and methods of making and using	20200123
WO-2021143924-A1	Boric acid derivative	20200119

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.96294
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.96294
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9