1,4-Dichlorobenzene - CAS 106-46-7

Technical Data

IUPAC Name:	1,4-dichlorobenzene
Description:	1,4-Dichlorobenzene (CAS# 106-46-7) is a versatile building block and a small bioactive molecule, used in various organic synthesis. It is also used as disinfectant, deodorant, and pesticide.This compound is a contaminant of emerging concern (CECs).
Molecular Weight:	147.00
Molecular Formula:	C6H4Cl2
Canonical SMILES:	C1=CC(=CC=C1Cl)Cl
InChI:	InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI Key:	OCJBOOLMMGQPQU-UHFFFAOYSA-N
Boiling Point:	174 °C
Melting Point:	52-56°C
Flash Point:	67°C
Density:	1.241 g/cm³
Solubility:	less than 1 mg/mL at 73 °F
Appearance:	White crystal flakes
Storage:	0-6°C
Decomposition:	Hazardous decomposition products formed under fire conditions - carbon oxides, Hydrogen chloride gas
MDL:	MFCD00000604
LogP:	2.99340
Refractive Index:	1.5434
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, aluminium and its alloys, some plastics.
Vapor Pressure:	1.03 mm Hg ( 25 °C)

GHS Hazard Statement:	H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P201, P202, P264, P273, P280, P281, P305+P351+P338, P308+P313, P337+P313, P391, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
33785322	20210601	Asthma symptoms and respiratory infections in Malaysian students-associations with ethnicity and chemical exposure at home and school	Environmental research
32105654	20200401	MicroRNA biomarkers for chemical hazard screening identified by RNA deep sequencing analysis in mouse embryonic stem cells	Toxicology and applied pharmacology
30203046	20190101	Chemical Activation of the Constitutive Androstane Receptor Leads to Activation of Oxidant-Induced Nrf2	Toxicological sciences : an official journal of the Society of Toxicology
29553459	20180312	Air Toxics in Relation to Autism Diagnosis, Phenotype, and Severity in a U.S. Family-Based Study	Environmental health perspectives
30114225	20180101	Activation of Nrf2 in the liver is associated with stress resistance mediated by suppression of the growth hormone-regulated STAT5b transcription factor	PloS one

Complexity:	54.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.9690055
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	145.9690055
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4