4-Chloro-3-nitrotoluene - CAS 89-60-1

Name: 4-Chloro-3-nitrotoluene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB039537
Product Name:	4-Chloro-3-nitrotoluene
CAS:	89-60-1
Synonyms:	1-chloro-4-methyl-2-nitrobenzene

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Computed Properties

IUPAC Name:	1-chloro-4-methyl-2-nitrobenzene
Description:	4-Chloro-3-nitrotoluene (CAS# 89-60-1) is a compound useful in organic synthesis.
Molecular Weight:	171.58
Molecular Formula:	C7H6ClNO2
Canonical SMILES:	CC1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI:	InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChI Key:	NWESJZZPAJGHRZ-UHFFFAOYSA-N
Boiling Point:	260-262 °C
Melting Point:	7 °C
Purity:	95 %
Density:	1.297 g/cm³
Appearance:	Clear yellow liquid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007085
LogP:	3.07980

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Related Functional Groups

Nitrogen Compounds

[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[5724-76-5]C7H9NO4
3-(2,5-Dioxopyrrolidin-1-yl)propionic acid
[2241982-86-3]C9H6ND3
3-(Phenyl-2-D)propanenitrile-2,2-D2
[862649-86-3]C12H8ClNO5S
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

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GHS Hazard Statement:	H302 (91.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P314, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2020390759-A1	Modulators of integrated stress response pathway	20190612
WO-2020252205-A1	Inhibitors of integrated stress response pathway	20190612
WO-2020252207-A1	Modulators of integrated stress response pathway	20190612
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TW-202045008-A	4-substituted isoxazole/isoxazoline (hetero) arylamidine compounds, preparation and use thereof	20190201

PMID	Publication Date	Title	Journal
22261102	20120401	FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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

Complexity:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.0087061
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	171.0087061
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8