2-Bromo-4-nitrotoluene - CAS 7745-93-9

Catalog:	BB035947
Product Name:	2-Bromo-4-nitrotoluene
CAS:	7745-93-9
Synonyms:	2-bromo-1-methyl-4-nitrobenzene; 2-bromo-1-methyl-4-nitrobenzene

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Computed Properties

IUPAC Name:	2-bromo-1-methyl-4-nitrobenzene
Description:	2-Bromo-4-nitrotoluene (CAS# 7745-93-9) is a useful research chemical.
Molecular Weight:	216.03
Molecular Formula:	C7H6BrNO2
Canonical SMILES:	CC1=C(C=C(C=C1)[N+](=O)[O-])Br
InChI:	InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChI Key:	XFZFJQHXWJIBQV-UHFFFAOYSA-N
Boiling Point:	280.4 °C at 760 mmHg
Density:	1.615 g/cm³
MDL:	MFCD00007195
LogP:	3.18890

Publication Number	Title	Priority Date
KR-102271005-B1	Self-adhesion type asphalt waterproofing sheet manufacturing method and complex waterproof method using thereof	20210118
KR-20210091954-A	PYRIDO[3,4-d]PYRIMIDIN DERIVATIVES AND PHAMACEUTICAL COMPOSITIONS CONTAINING THE SAME	20200115
WO-2021145521-A1	Pyrido[3,4-d]pyrimidine derivative and therapeutic pharmaceutic composition comprising same	20200115
KR-20210058277-A	Pyrrolopyrimidine, pyrrolopyridine, and indazole derivatives as therapeutic agents	20191114
WO-2021096112-A1	Pyrrolopyrimidine, pyrrolopyridine and indazole compound derivative, and therapeutic pharmaceutical composition containing same	20191114

PMID	Publication Date	Title	Journal
14670490	20040101	Vibrational analysis of mononitro substituted benzamides, benzaldehydes and toluenes. Part II. Transferability of valence force constants	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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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, 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:	3.2