Methyl 3-Bromo-4-methylbenzoate - CAS 104901-43-1

Name: Methyl 3-Bromo-4-methylbenzoate
Brand: BOC Sciences
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Catalog:	BB001511
Product Name:	Methyl 3-Bromo-4-methylbenzoate
CAS:	104901-43-1
Synonyms:	3-bromo-4-methylbenzoic acid methyl ester; methyl 3-bromo-4-methylbenzoate

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Computed Properties

IUPAC Name:	methyl 3-bromo-4-methylbenzoate
Description:	Methyl 3-Bromo-4-methylbenzoate (CAS# 104901-43-1) is a useful research chemical.
Molecular Weight:	229.07
Molecular Formula:	C9H9BrO2
Canonical SMILES:	CC1=C(C=C(C=C1)C(=O)OC)Br
InChI:	InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChI Key:	MASRAGFWFYHMFI-UHFFFAOYSA-N
Boiling Point:	266.9 °C at 760 mmHg
Density:	1.433 g/cm³
MDL:	MFCD00144769
LogP:	2.54410

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[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
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112500293-A	1,1' -biphenyl-2, 6-diphenol compound and application thereof	20201210
WO-2021117846-A1	Compound serving as pdgf receptor kinase inhibitor, and composition	20191213
EP-3805337-A1	Ink compositions and quantum dot polymer composite pattern prepared from the same	20191008
US-2021102084-A1	Ink compositions and quantum dot polymer composite pattern prepared from the same	20191008
WO-2020243135-A1	Fused heterocyclic derivatives	20190528

Complexity:	170
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:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8