2-Iodo-4-nitrotoluene - CAS 7745-92-8

Catalog:	BB035946
Product Name:	2-Iodo-4-nitrotoluene
CAS:	7745-92-8
Synonyms:	2-iodo-1-methyl-4-nitrobenzene; 2-iodo-1-methyl-4-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	2-iodo-1-methyl-4-nitrobenzene
Description:	2-Iodo-4-nitrotoluene (CAS# 7745-92-8) is a useful research chemical.
Molecular Weight:	263.03
Molecular Formula:	C7H6INO2
Canonical SMILES:	CC1=C(C=C(C=C1)[N+](=O)[O-])I
InChI:	InChI=1S/C7H6INO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChI Key:	BUQSRXQJUZTIEW-UHFFFAOYSA-N
Boiling Point:	164-165 °C (15 torr)
Density:	1.883 g/cm³
Appearance:	Powder
MDL:	MFCD00024329
LogP:	3.03100

Publication Number	Title	Priority Date
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JP-2019519595-A	Novel imidazopyridine derivative, method for producing the same, and pharmaceutical composition for preventing or treating cancer containing the same as an active ingredient	20160620

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GHS Hazard Statement:	H302 (88.64%): 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, 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:	262.94433
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	262.94433
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2