4-Bromo-5-fluoro-2-nitroaniline - CAS 153505-36-3

Catalog:	BB010907
Product Name:	4-Bromo-5-fluoro-2-nitroaniline
CAS:	153505-36-3
Synonyms:	4-bromo-5-fluoro-2-nitroaniline; 4-bromo-5-fluoro-2-nitroaniline

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-5-fluoro-2-nitroaniline
Description:	4-Bromo-5-fluoro-2-nitroaniline (CAS# 153505-36-3) is a useful research chemical.
Molecular Weight:	235.01
Molecular Formula:	C6H4BrFN2O2
Canonical SMILES:	C1=C(C(=CC(=C1F)Br)[N+](=O)[O-])N
InChI:	InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H,9H2
InChI Key:	UBANSCIKTQSEOQ-UHFFFAOYSA-N
Appearance:	Solid
MDL:	MFCD11101433
LogP:	3.18300

Publication Number	Title	Priority Date
CN-112824398-A	Immunomodulator	20191120
WO-2021098844-A1	Immunomodulator	20191120
WO-2020225569-A1	Phenyl-sulfamoyl.benzoyc acids as erap1 modulators	20190509
US-2020172512-A1	Chemical Compounds	20181129
WO-2020109994-A1	Pyrazoles as modulators of hemoglobin	20181129

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	187
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.94402
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	233.94402
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4