Methyl 2-Bromo-4-methoxybenzoate - CAS 17100-65-1

Catalog:	BB012696
Product Name:	Methyl 2-Bromo-4-methoxybenzoate
CAS:	17100-65-1
Synonyms:	2-bromo-4-methoxybenzoic acid methyl ester; methyl 2-bromo-4-methoxybenzoate

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Computed Properties

IUPAC Name:	methyl 2-bromo-4-methoxybenzoate
Description:	Methyl 2-Bromo-4-methoxybenzoate (CAS# 17100-65-1) is a useful research chemical.
Molecular Weight:	245.07
Molecular Formula:	C9H9BrO3
Canonical SMILES:	COC1=CC(=C(C=C1)C(=O)OC)Br
InChI:	InChI=1S/C9H9BrO3/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5H,1-2H3
InChI Key:	MGIYCRUAYQQSNL-UHFFFAOYSA-N
Boiling Point:	292.939 °C at 760 mmHg
Density:	1.463 g/cm³
MDL:	MFCD12026001
LogP:	2.24430

Publication Number	Title	Priority Date
WO-2019199816-A1	Cereblon ligands and bifunctional compounds comprising the same	20180413
AU-2019251223-A1	Cereblon ligands and bifunctional compounds comprising the same	20180413
CN-112262134-A	Cereblon ligand and bifunctional compound comprising same	20180413
EP-3774772-A1	Cereblon ligands and bifunctional compounds comprising the same	20180413
KR-20210003804-A	Cerebron ligand and bifunctional compound comprising the same	20180413

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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, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	243.97351
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	243.97351
Rotatable Bond Count:	3
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4