5-Bromo-2-nitrotoluene - CAS 52414-98-9

Catalog:	BB027819
Product Name:	5-Bromo-2-nitrotoluene
CAS:	52414-98-9
Synonyms:	4-bromo-2-methyl-1-nitrobenzene; 4-bromo-2-methyl-1-nitrobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-2-methyl-1-nitrobenzene
Description:	5-Bromo-2-nitrotoluene (CAS# 52414-98-9) is used the synthesis of biphenylamide derivatives as Hsp90 C-terminal inhibitor for the treatment of cancer and neurodegenerative diseases.
Molecular Weight:	216.03
Molecular Formula:	C7H6BrNO2
Canonical SMILES:	CC1=C(C=CC(=C1)Br)[N+](=O)[O-]
InChI:	InChI=1S/C7H6BrNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChI Key:	PAHAIHXVVJMZKU-UHFFFAOYSA-N
Boiling Point:	265.4 °C at 760 mmHg
Density:	1.615 g/cm³
MDL:	MFCD00137824
LogP:	3.18890

Publication Number	Title	Priority Date
WO-2020018848-A1	Methods of culturing and/or expanding stem cells and/or lineage committed progenitor cells using amido compounds	20180719
US-2019382354-A1	PHENYL AND PYRIDINYL SUBSTITUTED IMIDAZOLES AS MODULATORS OF RORyT	20180618
CN-110526898-A	3- indazole quinoline ketone compounds, preparation method and its in application pharmaceutically	20180525
WO-2019223548-A1	3-oxazolinone compound, preparation method therefor and pharmaceutical application thereof	20180525
CN-112334458-A	3-indazolinone compound, preparation method and application thereof in medicine and pharmacology	20180525

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Related Functional Groups

Halides

[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.95819
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	214.95819
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5