3-Bromo-5-(methoxycarbonyl)benzoic Acid - CAS 161796-10-7

Catalog:	BB011781
Product Name:	3-Bromo-5-(methoxycarbonyl)benzoic Acid
CAS:	161796-10-7
Synonyms:	3-bromo-5-methoxycarbonylbenzoic acid; 3-bromo-5-methoxycarbonylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-5-methoxycarbonylbenzoic acid
Description:	3-Bromo-5-(methoxycarbonyl)benzoic Acid (CAS# 161796-10-7) is a useful research chemical.
Molecular Weight:	259.05
Molecular Formula:	C9H7BrO4
Canonical SMILES:	COC(=O)C1=CC(=CC(=C1)C(=O)O)Br
InChI:	InChI=1S/C9H7BrO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
InChI Key:	QIXJVAGZPJKDGY-UHFFFAOYSA-N
Boiling Point:	385.271 °C at 760 mmHg
Density:	1.66 g/cm³
LogP:	1.93390

Publication Number	Title	Priority Date
CN-110642684-A	Macrocyclic and cage-shaped molecules based on biphenyl arene and derivative compounds thereof, and synthetic method and application thereof	20191015
WO-2021073456-A1	Macrocyclic and cage-like molecules based on biphenylarene and derivative compounds, synthesis method therefor and use thereof	20191015
WO-2019157417-A1	Heterocyclic p2y14 receptor antagonists	20180209
AU-2019218256-A1	Heterocyclic P2Y14 receptor antagonists	20180209
CN-111868036-A	Heterocyclic ring P2Y14Receptor antagonists	20180209

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.95277
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	257.95277
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5