3-(Chloromethyl)-N,N-dimethylbenzamide - CAS 442910-26-1

Catalog:	BB069618
Product Name:	3-(Chloromethyl)-N,N-dimethylbenzamide
CAS:	442910-26-1
Synonyms:	3-Chloromethyl-N,N-dimethylbenzamide

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	3-(chloromethyl)-N,N-dimethylbenzamide
Description:	3-(Chloromethyl)-N,N-dimethylbenzamide is used as a reactant in the preparation of (pyrrolidinylmethyl)pyrrolidine derivatives as histamine H3 receptor antagonists.
Molecular Weight:	197.66
Molecular Formula:	C10H12ClNO
Canonical SMILES:	CN(C)C(=O)C1=CC=CC(=C1)CCl
InChI:	InChI=1S/C10H12ClNO/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,7H2,1-2H3
InChI Key:	IAIVBMDMECTBOB-UHFFFAOYSA-N
References:	Beavers, Lisa S., et al. Eli Lilly and Company, WO 2005121080 A1 20051222 (2005).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	182
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.0607417
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	197.0607417
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2