2-(Boc-amino)ethyl Chloride - CAS 71999-74-1

Catalog:	BB034515
Product Name:	2-(Boc-amino)ethyl Chloride
CAS:	71999-74-1
Synonyms:	N-(2-chloroethyl)carbamic acid tert-butyl ester; tert-butyl N-(2-chloroethyl)carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-(2-chloroethyl)carbamate
Description:	Carbamic acid derivative used in the preparation of neurotransmitter receptor agonists with antagonist potential as well as anti-cancer agents.
Molecular Weight:	179.64
Molecular Formula:	C7H14ClNO2
Canonical SMILES:	CC(C)(C)OC(=O)NCCCl
InChI:	InChI=1S/C7H14ClNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
InChI Key:	VACLTXTYDFLHJW-UHFFFAOYSA-N
Boiling Point:	246.8 ℃ at 760 mmHg
Density:	1.07 g/cm³
LogP:	2.14080

Publication Number	Title	Priority Date
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Related Functional Groups

Nitrogen Compounds

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[2006278-12-0]
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[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0713064
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.0713064
Rotatable Bond Count:	4
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5