1-Chlorodecane - CAS 1002-69-3

Catalog:	BB000149
Product Name:	1-Chlorodecane
CAS:	1002-69-3
Synonyms:	1-chlorodecane

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Computed Properties

IUPAC Name:	1-chlorodecane
Description:	1-Chlorodecane (CAS# 1002-69-3) is a reagent in the preparation of antimycobacterial agents. Also used in the synthesis of antimalarial atovaquone derivatives.
Molecular Weight:	176.73
Molecular Formula:	C10H21Cl
Canonical SMILES:	CCCCCCCCCCCl
InChI:	InChI=1S/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
InChI Key:	ZTEHOZMYMCEYRM-UHFFFAOYSA-N
Boiling Point:	223.7 ℃ at 760 mmHg
Density:	0.868 g/cm³
Appearance:	Liquid
Storage:	Keep in dark place, Inert atmosphere, Room temperature
MDL:	MFCD00000956
LogP:	4.36590

Publication Number	Title	Priority Date
CN-113080422-A	Application of compound essential oil sauce in removing fishy smell	20210506
CN-112979585-A	Quaternizable polysulfonic acid ion chain extender and preparation method and application thereof	20210122
JP-2021063228-A	Composition containing etherified cellulose fibers and water	20201224
CN-112473396-A	Anion exchange membrane material for diffusion dialysis acid recovery and preparation method thereof	20201127
CN-112479835-A	Pentabiphenyl macrocyclic compound and preparation and application thereof	20201120

PMID	Publication Date	Title	Journal
21591660	20110620	Electrophilic components of diesel exhaust particles (DEP) activate transient receptor potential ankyrin-1 (TRPA1): a probable mechanism of acute pulmonary toxicity for DEP	Chemical research in toxicology
19701186	20091001	Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate	Nature chemical biology
19788064	20090801	Identification of alpha2u-globulin and bound volatiles in the Indian common house rat (Rattus rattus)	Indian journal of biochemistry & biophysics
22303150	20090101	Molecular sensing by nanoporous crystalline polymers	Sensors (Basel, Switzerland)
15941267	20050615	Mechanistic study of the SmI2/H2O/amine-mediated reduction of alkyl halides: amine base strength (pKBH+) dependent rate	Journal of the American Chemical Society

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GHS Hazard Statement:	H351 (92.68%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement:	P201, P202, P273, P281, P308+P313, P391, P405, and P501
Signal Word:	Warning

Complexity:	61.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.1331784
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	176.1331784
Rotatable Bond Count:	8
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.8