Methyl 5-Chloro-2-cyanobenzoate - CAS 439117-38-1

Catalog:	BB025494
Product Name:	Methyl 5-Chloro-2-cyanobenzoate
CAS:	439117-38-1
Synonyms:	5-chloro-2-cyanobenzoic acid methyl ester; methyl 5-chloro-2-cyanobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-chloro-2-cyanobenzoate
Description:	Methyl 5-Chloro-2-cyanobenzoate (CAS# 439117-38-1) is a useful research chemical.
Molecular Weight:	195.60
Molecular Formula:	C9H6ClNO2
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)Cl)C#N
InChI:	InChI=1S/C9H6ClNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3
InChI Key:	RGFRWPAIDRIKSH-UHFFFAOYSA-N
Boiling Point:	328.1 °C at 760 mmHg
Density:	1.32 g/cm³
LogP:	1.99828

Publication Number	Title	Priority Date
AU-2017217931-A1	Halo-substituted piperidines as orexin receptor modulators	20160212
CA-3013927-A1	Halo-substituted piperidines as orexin receptor modulators	20160212
EP-3414241-A1	Halo-substituted piperidines as orexin receptor modulators	20160212
JP-2019511466-A	Halo substituted piperidines as orexin receptor modulators	20160212
KR-20180107232-A	The halo-substituted piperidine as an orexin receptor modulator	20160212

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.0087061
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.0087061
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1