Methyl 4-Bromo-5-fluoro-2-nitrobenzoate - CAS 1220886-29-2

Catalog:	BB005334
Product Name:	Methyl 4-Bromo-5-fluoro-2-nitrobenzoate
CAS:	1220886-29-2
Synonyms:	4-bromo-5-fluoro-2-nitrobenzoic acid methyl ester; methyl 4-bromo-5-fluoro-2-nitrobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-bromo-5-fluoro-2-nitrobenzoate
Description:	Methyl 4-Bromo-5-fluoro-2-nitrobenzoate (CAS# 1220886-29-2) is a useful research chemical compound.
Molecular Weight:	278.03
Molecular Formula:	C8H5BrFNO4
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Br)F
InChI:	InChI=1S/C8H5BrFNO4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,1H3
InChI Key:	HPMNCYDJGIMYKN-UHFFFAOYSA-N
Storage:	Sealed in dry, Room Temperature
LogP:	2.80620

Publication Number	Title	Priority Date
CN-112110918-A	Spiro-substituted pyrimido-cyclic compounds, preparation method and medical application thereof	20190621
WO-2020163541-A1	Methods and compositions for modulating splicing	20190205
US-2020148634-A1	Acly inhibitors and uses thereof	20181109
WO-2020097408-A1	Acly inhibitors and uses thereof	20181109
TW-201927757-A	Quinazolinone as a PARP14 inhibitor	20171221

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	270
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	276.9386
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	276.9386
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4