Methyl 3-Bromo-4-fluorobenzoate - CAS 82702-31-6

Catalog:	BB036886
Product Name:	Methyl 3-Bromo-4-fluorobenzoate
CAS:	82702-31-6
Synonyms:	3-bromo-4-fluorobenzoic acid methyl ester; methyl 3-bromo-4-fluorobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3-bromo-4-fluorobenzoate
Description:	Methyl 3-Bromo-4-fluorobenzoate (CAS# 82702-31-6) is a useful research chemical.
Molecular Weight:	233.03
Molecular Formula:	C8H6BrFO2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)F)Br
InChI:	InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
InChI Key:	JVORYGNKYAXATM-UHFFFAOYSA-N
Boiling Point:	245.3 °C at 760 mmHg
Density:	1.577 g/cm³
LogP:	2.37480

Publication Number	Title	Priority Date
WO-2020260871-A1	New compounds and methods	20190624
CN-111285873-A	RET inhibitors, pharmaceutical compositions thereof and uses thereof	20181207
CN-111285874-A	RET inhibitors, pharmaceutical compositions thereof and uses thereof	20181207
WO-2020114487-A1	Ret inhibitors, pharmaceutical compositions and uses thereof	20181207
WO-2020114494-A1	Ret inhibitors, pharmaceutical compositions and uses thereof	20181207

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[87-88-7]
Chloranilic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[17432-37-0]
2,3,5,6-Tetramethylbenzaldehyde
[69616-74-6]
2',4-Dihydroxy-3',4',6'-trimethoxychalcone

GHS Hazard Statement:	H302 (50%): 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:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.95352
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	231.95352
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6