Methyl 4-(2-Bromoacetyl)benzoate - CAS 56893-25-5

Name: Methyl 4-(2-Bromoacetyl)benzoate
Brand: BOC Sciences
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Catalog:	BB029525
Product Name:	Methyl 4-(2-Bromoacetyl)benzoate
CAS:	56893-25-5
Synonyms:	4-(2-bromo-1-oxoethyl)benzoic acid methyl ester; methyl 4-(2-bromoacetyl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-(2-bromoacetyl)benzoate
Description:	A phenacyl bromide derivative used in the preparation of thiazole derivatives as anti-viral inhibitors.
Molecular Weight:	257.08
Molecular Formula:	C10H9BrO3
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)C(=O)CBr
InChI:	InChI=1S/C10H9BrO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5H,6H2,1H3
InChI Key:	CHEPDPSMYKFNAN-UHFFFAOYSA-N
Boiling Point:	342.783 °C at 760 mmHg
Density:	1.494 g/cm³
LogP:	2.05080

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

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GHS Hazard Statement:	H302 (100%): 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, P310, P312, P321, P322, P330, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2020132269-A1	Substituted pyrazolopyrimidines and substituted purines and their use as ubiquitin-specific-processing protease 1 (usp1) inhibitors	20181220
US-2021115049-A1	Substituted pyrazolopyrimidines and substituted purines and their use as ubiquitin-specific-processing protease 1 (usp1) inhibitors	20181220
CN-113164485-A	Substituted pyrazolopyrimidines and substituted purines and their use as inhibitors of ubiquitin-specific processing protease 1(USP1)	20181220
EP-3897652-A1	Substituted pyrazolopyrimidines and substituted purines and their use as ubiquitin-specific-processing protease 1 (usp1) inhibitors	20181220
KR-20210105887-A	Substituted pyrazolopyrimidines and substituted purines and their use as ubiquitin-specific-processing protease 1 (USP1) inhibitors	20181220

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	255.97351
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	255.97351
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7