Methyl 2-Bromo-6-fluorobenzoate - CAS 820236-81-5

Catalog:	BB036744
Product Name:	Methyl 2-Bromo-6-fluorobenzoate
CAS:	820236-81-5
Synonyms:	2-bromo-6-fluorobenzoic acid methyl ester; methyl 2-bromo-6-fluorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-bromo-6-fluorobenzoate
Description:	Methyl 2-Bromo-6-fluorobenzoate (CAS# 820236-81-5) is a useful research chemical.
Molecular Weight:	233.03
Molecular Formula:	C8H6BrFO2
Canonical SMILES:	COC(=O)C1=C(C=CC=C1Br)F
InChI:	InChI=1S/C8H6BrFO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
InChI Key:	TZQFXIYFLBBLQJ-UHFFFAOYSA-N
LogP:	2.37480

Publication Number	Title	Priority Date
CN-111056959-A	Fluorene derivative and electronic device	20191104
CN-111057005-A	Fluorene derivative and electronic device	20191104
KR-102293986-B1	Isoquinolinone derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating poly(ADP-ribose)polymerase-1 related diseases containg the same as an active ingredient	20191030
KR-20210052330-A	Isoquinolinone derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating poly(ADP-ribose)polymerase-1 related diseases containg the same as an active ingredient	20191030
WO-2021086077-A1	Isoquinolinone derivative, preparation method therefor, and pharmaceutical composition, comprising same as active ingredient, for prevention or treatment of poly(adp-ribose)polymerase-1 (parp-1)-associated disease	20191030

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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:	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:	1.6