3-Chloro-4-nitrotoluene - CAS 38939-88-7

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

Technical Data

IUPAC Name:	2-chloro-4-methyl-1-nitrobenzene
Description:	3-Chloro-4-nitrotoluene (CAS# 38939-88-7) is used in the synthesis of quinoxaline derivatives in the development of a positron emission tomography radiotracer for the imaging of N-Methyl-D-aspartate receptor (NMDAR).
Molecular Weight:	171.58
Molecular Formula:	C7H6ClNO2
Canonical SMILES:	CC1=CC(=C(C=C1)[N+](=O)[O-])Cl
InChI:	InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChI Key:	KGSQRFPDZCBVBS-UHFFFAOYSA-N
Boiling Point:	108 °C (3 torr)
Melting Point:	22-27 °C
Purity:	95 %
Density:	1.324 g/cm³
Appearance:	Clear yellow liquid after melting
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD02683043
LogP:	3.07980

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-110396046-A	A kind of method of the preparing aromatic amine by catalytic hydrogenation of stability and high efficiency	20190802
EP-3795558-A1	Production methods for nitroso compound and quinoxaline compound	20190131
WO-2020022378-A1	Compound, material for organic electroluminescence element, organic electroluminescence element, and electronic device	20180727
CN-111372918-A	Compound, material for organic electroluminescent element, and electronic device	20180727
EP-3696167-A1	Compound, material for organic electroluminescence element, organic electroluminescence element, and electronic device	20180727

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:	2.7