Methyl 2-(Bromomethyl)benzoate - CAS 2417-73-4

Catalog:	BB018354
Product Name:	Methyl 2-(Bromomethyl)benzoate
CAS:	2417-73-4
Synonyms:	2-(bromomethyl)benzoic acid methyl ester; methyl 2-(bromomethyl)benzoate

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Computed Properties

IUPAC Name:	methyl 2-(bromomethyl)benzoate
Description:	Methyl 2-(Bromomethyl)benzoate (CAS# 2417-73-4) is a reactant in the preparation of Methyl 2-((4-(2-(2-methylphenoxy)acetyl)piperazin-1-yl)methyl)benzoate with neuroprotective activity.
Molecular Weight:	229.07
Molecular Formula:	C9H9BrO2
Canonical SMILES:	COC(=O)C1=CC=CC=C1CBr
InChI:	InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
InChI Key:	QKASDIPENBEWBU-UHFFFAOYSA-N
Boiling Point:	293.9 °C at 760 mmHg
Density:	1.46 g/cm³
MDL:	MFCD03425900
LogP:	2.36810

Publication Number	Title	Priority Date
RO-134538-A0	2-ARYL (HETEROARYL) -5- [2- (PHENYLTIOMETHYLPHENYL] -1,3,4-OXADIAZOLE DERIVATIVES, PHARMACEUTICAL COMPOSITION CONTAINING THEM AND THEIR USE AS ANTITUMORAL AGENTS	20200727
CN-111662296-A	Hydroxamic acid derivative containing pyrazolopyrimidine and preparation method and application thereof	20200602
JP-2021147365-A	Fluorine-containing thalidomide derivative and pharmaceutical composition and its production method	20200323
JP-2021123539-A	Pyrrolopyrimidinone compound	20200203
WO-2021155367-A2	Negative allosteric modulation of glun3-containing n-methyl-d-aspartate receptors	20200130

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, 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

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	227.97859
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	227.97859
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9